AG001B52

139504-50-0 | Maytansine, N2'-deacetyl-N2'-(3-mercapto-1-oxopropyl)-

AG001B52

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CAS Number	139504-50-0
Catalog Number	AG001B52(AGN-PC-0POHWC)
Chemical Name	Maytansine, N2'-deacetyl-N2'-(3-mercapto-1-oxopropyl)-
IUPAC Name	[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
InChI	InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9+,19-10+/t20-,21+,25+,26-,27+,31+,34+,35+/m1/s1
InChI Key	ANZJBCHSOXCCRQ-FKUXLPTCSA-N
MDL Number	MFCD28398157
Molecular Formula	C35H48ClN3O10S
Molecular Weight	738.2877
SMILES	C[C@]12[C@@](O1)([C@H](C)[C@@]3(C[C@](O)([C@H](OC)/C=C/C=C(C)/CC4=CC(N(C)C(=O)C[C@@H]2OC([C@@H](N(C(CCS)=O)C)C)=O)=C(Cl)C(OC)=C4)NC(=O)O3)[H])[H]
UNII	DDZ29HGH0E
Synonyms	DM1, Maytansinoid, DM4, Maytansinoid, DMMO Maytansine, DMMO-maytansine, emtansine, Maitansine, Maytansine, Maytansinoid DM1, Maytansinoid DM4, Mertansine, N2'-deacetyl-N2'-(4-mercapto-4-methyl-1-oxopentyl)maytansine, Ravtansine, Soravtansine, Mertansine, Maytansinoid DM 1, UNII-DDZ29HGH0E, DDZ29HGH0E, 139504-50-0, N2'-deacetyl-N2'-(3-mercapto-1-oxopropyl)-maytansine, maytansinoid DM1, DM 1, DM1, DM1 [Maytansinoid], DM 1 [Maytansinoid], Mertasine, Maytansinoid DM1, Maytansine, N2'-deacetyl-N2'-(3-mercapto-1-oxopropyl)-, SCHEMBL13558634, CHEBI:82755, ANZJBCHSOXCCRQ-FKUXLPTCSA-N, MFCD28398157, ZINC95627837, CS-5804, HY-19792, J3.653.420F, N2'-Deacetyl-N2'-(3-mercapto-1-oxopropyl)-maytansine, L-, (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1(10,14).0(3,5)]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate, (3S)-3-O-De[2-(acetylmethylamino)-1-oxopropyl]-3-O-[(2S)-2-(methyl 3-mercaptopropanoylamino)propanoyl]maytansine, N2'-DMOPM, CID 9962031, CID11343137, C488736, C502493, N(2')-deacetyl-N(2')-(3-mercapto-1-oxopropyl)maytansine,

Complexity	1340
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	2
Exact Mass	737.275g/mol
Formal Charge	0
Heavy Atom Count	50
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	738.29g/mol
Monoisotopic Mass	737.275g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	158A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H315-H319-H335
Packing Group	Ⅱ
Precautionary statements	P261-P305+P351+P338
UN Code	UN 2811

Certificate of Analysis

Lot Number