chempirical

Mertansine

C35H48ClN3O10SCAS 139504-50-0738.29 g/mol

Open in Covalent MOL file
OClNOOONOHSOOHNHOOO
AlcoholAlkeneAmideAryl halideEpoxideEsterEtherLactamThiol

Properties

Molecular formula
C35H48ClN3O10S
Molar mass
738.29 g/mol
Exact mass
737.2749 Da
Melting point
190–192 °C (decomposes)
logP
4.04Crippen estimate
Polar surface area
160.0 Ų
H-bond donors / acceptors
3 / 11
Rotatable bonds
7
Stereocentres
S, S, S, S, R, S, S, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
139504-50-0
SMILES
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(N=C(O)O1)[C@H](OC)/C=C/C=C(C)C2
InChIKey
ANZJBCHSOXCCRQ-FKUXLPTCSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Emtansine
  • Maytansine, N2′-deacetyl-N2′-(3-mercapto-1-oxopropyl)-
  • N2′-Deacetyl-N2′-(3-mercapto-1-oxopropyl)maytansine
  • Maytansinoid DM 1
  • DM 1
  • DM1 maytansine

Work with Mertansine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ansamitocin P 366584-72-382 % similar Dm1-smcc1228105-51-860 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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