DM1-MCC - CAS 1228105-53-0

Catalog:	BB060369
Product Name:	DM1-MCC
CAS:	1228105-53-0
Synonyms:	MCC-DM1; N2'-Deacetyl-N2'-[3-[[1-[(4-carboxycyclohexyl)methyl]-2,5-dioxo-3-pyrrolidinyl]thio]-1-oxopropyl]-maytansine; Maytansine, N2'-deacetyl-N2'-[3-[[1-[(4-carboxycyclohexyl)methyl]-2,5-dioxo-3-pyrrolidinyl]thio]-1-oxopropyl]-

Technical Data

IUPAC Name:	4-[[3-[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
Description:	DM1-MCC, an anticancer drug DM1 with an MCC linker, is a useful precursor for making antibody-drug conjugates.
Molecular Weight:	975.55
Molecular Formula:	C47H63ClN4O14S
Canonical SMILES:	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCSC5CC(=O)N(C5=O)CC6CCC(CC6)C(=O)O)C)C)OC)(NC(=O)O2)O
InChI:	InChI=1S/C47H63ClN4O14S/c1-25-10-9-11-35(63-8)47(61)23-33(64-45(60)49-47)26(2)41-46(4,66-41)36(22-38(54)51(6)31-19-29(18-25)20-32(62-7)40(31)48)65-44(59)27(3)50(5)37(53)16-17-67-34-21-39(55)52(42(34)56)24-28-12-14-30(15-13-28)43(57)58/h9-11,19-20,26-28,30,33-36,41,61H,12-18,21-24H2,1-8H3,(H,49,60)(H,57,58)/b11-9+,25-10+/t26-,27+,28?,30?,33+,34?,35-,36+,41+,46+,47+/m1/s1
InChI Key:	RUQUNWQAIDSPKO-JIVOYMDWSA-N
Boiling Point:	1135.4±65.0°C at 760 mmHg
Melting Point:	>152°C (dec.)
Purity:	≥95%
Density:	1.38±0.1 g/cm3
Solubility:	Soluble in Chloroform (Slightly), Methanol (Slightly)
Appearance:	White to Pale Yellow Solid
Storage:	Store at -20°C
References:	Sun, X., et al. Bioconjugate Chem., 22, 728 (2011).

Complexity:	1950
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	8
Defined Bond Stereocenter Count:	0
Exact Mass:	974.3750016
Formal Charge:	0
Heavy Atom Count:	67
Hydrogen Bond Acceptor Count:	15
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	974.3750016
Rotatable Bond Count:	13
Topological Polar Surface Area:	256Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	2
XLogP3:	2.6