AG00BBV3

2998-57-4 | disodium (1S,10R,11S,14S,15S)-5-{[bis(2-chloroethyl)carbamoyl]oxy}-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl phosphate

AG00BBV3

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CAS Number	2998-57-4
Catalog Number	AG00BBV3(AGN-PC-0R5DC5)
Chemical Name	disodium (1S,10R,11S,14S,15S)-5-{[bis(2-chloroethyl)carbamoyl]oxy}-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl phosphate
EC Number	221-076-3
IUPAC Name	[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
InChI	InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1
InChI Key	FRPJXPJMRWBBIH-RBRWEJTLSA-N
MDL Number	MFCD00866377
Molecular Formula	C23H31Cl2NO3
Molecular Weight	440.4031
NSC Number	89201
SMILES	O=C(OC1=CC=C2[C@@]3([H])CC[C@]4(C)[C@@H](O)CC[C@@]4([H])[C@]3([H])CCC2=C1)N(CCCl)CCCl
UNII	35LT29625A
Synonyms	Emcyt, Estracyt, Estramustin Phosphate, Estramustine, Estramustine Phosphate Sodium, Estramustinphosphate, Leo 275, Leo-275, Leo275, NSC 89199, NSC-89199, NSC89199, Phosphate Sodium, Estramustine, Phosphate, Estramustin, estramustine, 2998-57-4, Estramustina, Estramustinum, Emcyt, Estracyt, UNII-35LT29625A, Estradiol 3-(N,N-bis(2-chloroethyl)carbamate), 17beta-Estradiol 3-(bis(2-chloroethyl)carbamate), CHEMBL1575, CHEBI:4868, Estramustinum [INN-Latin], Estramustina [INN-Spanish], 35LT29625A, [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate, NCGC00164581-01, DSSTox_CID_26458, DSSTox_RID_81632, DSSTox_GSID_46458, C23H31Cl2NO3, Estradiol 3-[bis(2-chloroethyl)carbamate], Estramustine [USAN:INN:BAN], EINECS 221-076-3, estra-1,3,5(10)-triene-3,17beta-diol, 3-[bis(2-chloroethyl)carbamate], CAS-2998-57-4, Estradiol 3-(bis(2-chloroethyl)carbamate), Estradiol, 3-[bis(2-chloroethyl)carbamate], Estradiol 3-[N,N-Bis(2-chloroethyl)carbamate], Estramustin Sodium Phosphate, MLS002701936, 17.beta.-Estradiol 3-[bis(2-chloroethyl)carbamate], Estramustine (USAN/INN), estramustin, NSC89201, Estradiol, 3-(bis(2-chloroethyl)carbamate), Ro 22-2296/000, AC1L60XG, SCHEMBL4252, BIDD:GT0482, GTPL9076, DTXSID8046458, CTK8F9501, Carbamic acid, bis(2-chloroethyl)-, 17beta-hydroxyestra-1,3,5(10)-trien-3-yl ester, Estra-1,3,5(10)-triene-3,17-diol, 3-(bis(2-chloroethyl)carbamate), (17beta)-, FRPJXPJMRWBBIH-RBRWEJTLSA-N, HMS3715D22, ZINC4099032, Tox21_112207, BDBM50333646, LMST02010038, NSC-89201, (17beta)-17-hydroxyestra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate, AKOS025402444, Tox21_112207_1, AC-9163, API0024779, CCG-221220, DB01196, NCGC00164581-02, AS-12259, NCI60_041982, Ro-222296000, Ro-22-2296000, Ro-22-2296-000, C11228, D04066, 15163-EP2272827A1, 15163-EP2275420A1, 15163-EP2295055A2, 15163-EP2295416A2, 15163-EP2298748A2, 15163-EP2298764A1, 15163-EP2298765A1, 15163-EP2305642A2, 15163-EP2308833A2, 15163-EP2308861A1, 15163-EP2311453A1, 15163-EP2311840A1, 15163-EP2316832A1, 15163-EP2316833A1, 998E574, W-106963, Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(bis(2-chloroethyl)carbamate) (9CI), Estra-1,5(10)-triene-3,17-diol (17.beta.)-, 3-[bis(2-chloroethyl)carbamate], Estra-1,5(10)-triene-3,17-diol, 3-[bis(2-chloroethyl)carbamate], (17.beta.)-, (8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl bis(2-chloroethyl)carbamate, Bis-(2-chloro-ethyl)-carbamic acid 17-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl ester, estracty, Emcyt (TN), Estramustine sodium phosphate, D03SRY, LEO 275, Estramustine [USAN:BAN:INN], NSC 89201, BMS 247550, BMS-247550, C23-H31-Cl2-N-O3, CID259331, RO 21-8837, estradiol 3-bis(2-chloroethyl)carbamate, Ro-22-2296/000, Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 3-[bis(2-chloroethyl)carbamate], Estra-1,3,5(10)-triene-3,17-diol (17b)-, 3-[bis(2-chloroethyl)carbamate], Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(bis(2-chloroethyl)carbamate), EM,

Complexity	585
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	439.168g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	440.405g/mol
Monoisotopic Mass	439.168g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	49.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number