
No data
No data
No data
| CAS Number | 17692-51-2 |
| Catalog Number | AG0078UU(AGN-PC-0QB106) |
| Chemical Name | Metergoline |
| EC Number | 241-686-3 |
| IUPAC Name | benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate |
| InChI | InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1 |
| InChI Key | WZHJKEUHNJHDLS-QTGUNEKASA-N |
| MDL Number | MFCD00153829 |
| Molecular Formula | C25H29N3O2 |
| Molecular Weight | 403.5167 |
| SMILES | O=C(OCC1=CC=CC=C1)NC[C@H](C[C@@]23[H])CN(C)[C@]2([H])CC4=CN(C)C5=CC=CC3=C54 |
| UNII | 1501393LY5 |
| Synonyms | Liserdol,
Metergoline,
Methergoline,
metergoline,
Liserdol,
Metergolin,
Methergoline,
Metergolina,
17692-51-2,
Metergolinum,
Metergolina [DCIT],
Metergolinum [Latin],
Metergolina [Spanish],
Metergoline [INN:BAN],
Substance 355/255,
Metergolinum [INN-Latin],
1-Methyl-N-carbobenzyloxydihydro-D-lysergamin,
FI-6337,
MLS000069437,
C25H29N3O2,
UNII-1501393LY5,
AHR 3009,
1-Methyl-8-beta-carbobenzyloxyaminomethyl-10-alpha-ergoline,
EINECS 241-686-3,
1,6-Dimethyl-8-beta-carbobenzyloxaminomethyl-10-alpha-ergoline,
FI 6337,
D-8-beta-((Carbobenzoxyamino)methyl)-1,6-dimethyl-10-alpha-ergoline,
SMR000059050,
(((8-beta)-1,6-Dimethylergolin-8-yl)methyl)carbamic acid phenylmethyl ester,
CHEMBL19215,
CHEBI:64216,
D-N-Carbobenzoxydihydro-1-methyllysergamine I,
(+)-N-(Carboxy)-1-methyl-9,10-dihydrolysergamine benzyl ester,
Benzyl 1,6-dimethylergolin-8beta-ylmethylcarbamat,
D-N-Carboxydihydro-1-methyllysergamine I benzyl ester,
MCE,
NCGC00017257-09,
1501393LY5,
Carbamic acid, ((1,6-dimethylergolin-8-beta-yl)methyl)-, benzyl ester,
D-8-beta-((Carboxyamino)methyl)-1,6-dimethylergoline I benzyl ester,
Carbamic acid, (((8beta)-1,6-dimethylergolin-8-yl)methyl)-, phenylmethyl ester,
DSSTox_CID_22584,
DSSTox_RID_80053,
DSSTox_GSID_42584,
benzyl {[(8alpha)-1,6-dimethylergolin-8-yl]methyl}carbamate,
benzyl {[(8beta)-1,6-dimethylergolin-8-yl]methyl}carbamate,
D-8-beta-((Carboxyamino)methyl)-1,6-dimethylergoline benzyl ester,
(((8-beta)-1,6-Dimethylergolin-8-yl)methyl)carbamic acid benzyl ester,
[(8beta)-1,6-Dimethylergolin-8-yl)methyl]carbamic acid phenylmethyl ester,
Carbamic acid, (((8-beta)-1,6-dimethylergolin-8-yl)methyl)-, benzyl ester,
benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamate,
SR-01000000003,
Prestwick_657,
Metergoline (INN),
CAS-17692-51-2,
Opera_ID_1642,
Prestwick0_000364,
Prestwick1_000364,
Prestwick2_000364,
Prestwick3_000364,
Biomol-NT_000134,
UPCMLD-DP151,
AC1L1FV1,
Lopac0_000726,
BSPBio_000487,
GTPL133,
cid_28693,
MLS001148102,
MLS002207142,
SCHEMBL117882,
REGID_for_CID_28693,
SPBio_002408,
BPBio1_000287,
BPBio1_000537,
DTXSID5042584,
UPCMLD-DP151:001,
BDBM30704,
WZHJKEUHNJHDLS-QTGUNEKASA-N,
HMS1569I09,
HMS2096I09,
HMS2234H19,
HMS3262A14,
HMS3675I04,
HMS3713I09,
AC1Q6654,
HY-B1033,
ZINC3812975,
Tox21_110808,
Tox21_500726,
MFCD00153829,
STL525769,
AKOS015889165,
Tox21_110808_1,
API0003187,
CCG-204811,
CS-4551,
DB13520,
KS-1369,
LP00726,
NCGC00017257-05,
NCGC00017257-06,
NCGC00017257-07,
NCGC00017257-08,
NCGC00017257-10,
NCGC00017257-11,
NCGC00017257-14,
NCGC00022834-04,
NCGC00022834-05,
NCGC00022834-06,
NCGC00022834-07,
NCGC00022834-08,
NCGC00261411-01,
LS-49541,
ST056348,
B6365,
EU-0100726,
D07218,
M 3668,
SR-01000075561,
SR-01000000003-2,
SR-01000000003-4,
SR-01000000003-5,
SR-01000000003-6,
SR-01000075561-1,
BRD-K56699285-001-03-7,
BRD-K56699285-001-18-5,
I01-17061,
N-CBZ-[(8|A)-1,6-Dimethylergolin-8-yl]methylamine,
N-Cbz-[(8beta)-1,6-Dimethylergolin-8-yl]methylamine,
benzyl{[(8b)-1,6-dimethylergolin-8-yl]methyl}carbamate,
Lysergamine, N-carboxy-9,10-dihydro-1-methyl-, benzyl ester,
Lysergamine, N-carboxy-9,10-dihydro-1-methyl-, benzyl ester (7CI),
[(8?)-1,6-Dimethylergolin-8-yl)methyl]carbamic acid phenylmethyl ester,
[(8|A)-1,6-Dimethylergolin-8-yl)methyl]carbamic acid phenylmethyl ester,
[[(8beta)-1,6-Dimethylergolin-8-yl]-methyl]carbamic acid phenylmethyl ester,
Carbamic acid, (((8-beta)-1,6-dimethylergolin-8-yl)methyl)-, phenylmethyl ester,
Carbamic acid, (((8-beta)-1,6-dimethylergolin-8-yl)methyl)-, phenylmethyl ester (9CI),
Carbamic acid, N-[[(8b)-1,6-dimethylergolin-8-yl]methyl]-,phenylmethyl ester,
(phenylmethyl) N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamate,
N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamic acid (phenylmethyl) ester,
N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamic acid benzyl ester,
Liserdol (TN),
Metergoline [BAN:INN],
Metergoline phenylmethyl ester,
D0UA0I,
D0UQ2X,
CID28693,
C25-H29-N3-O2,
D008711,
D-8-beta-[(carbobenzoxyamino)methyl]-1,6-dimethyl-10alpha-ergoline,
Carbamic acid, [(1,6-dimethylergolin-8.beta.-yl)methyl]-, benzyl ester,
Carbamic acid, [[(8.beta.)-1,6-dimethylergolin-8-yl]methyl]-, phenylmethyl ester,
N-[[(8-beta)-1,6-Dimethylergolin-8-yl]methyl]carbamic acid phenylmethyl ester,
|
| Complexity | 607 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 403.226g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 403.526g/mol |
| Monoisotopic Mass | 403.226g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
| Symbol: | |
| Hazard Class | |
| Hazard statements | H302-H312-H332 |
| Packing Group | |
| Precautionary statements | P280 |
| UN Code |
| Chemical Name: | Batch Number: | |
| Chemical Structure: | CAS Registry No: | |
| Product ID: | ||
| Manufacture Date: | ||
| Storage Temperature: | ||
| Formula: | ||
| Molecular Weight: | ||
| Quantity: |
| Test: | Result: |

