chempirical

Ansamitocin P 3

C32H43ClN2O9CAS 66584-72-3635.15 g/mol

Open in Covalent MOL file
OClNOOOOOHNHOOO
AlcoholAlkeneAmideAryl halideEpoxideEsterEtherLactam

Properties

Molecular formula
C32H43ClN2O9
Molar mass
635.15 g/mol
Exact mass
634.2657 Da
Melting point
190–192 °C
logP
4.53Crippen estimate
Polar surface area
139.7 Ų
H-bond donors / acceptors
2 / 9
Rotatable bonds
4
Stereocentres
S, S, S, R, S, S, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
66584-72-3
SMILES
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[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
OPQNCARIZFLNLF-JBHFWYGFSA-N
InChI
InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10+/t19-,23+,24-,25+,28+,31+,32+/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • Maytansine, 2′-de(acetylmethylamino)-2′-methyl-
  • 4,24-Dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosane, maytansine deriv.
  • 2′-De(acetylmethylamino)-2′-methylmaytansine
  • Maytansinol isobutyrate
  • Antibiotic C 15003P3
  • Ansamitosin P 3
  • NSC 292222

Work with Ansamitocin P 3

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

Mertansine139504-50-082 % similar Dm1-smcc1228105-51-855 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook