chempirical

Dm4

C38H54ClN3O10SCAS 796073-69-3780.37 g/mol

Open in Covalent MOL file
OClNOOOONOHSONHOOOH
AlcoholAlkeneAmideAryl halideCarbamateEpoxideEsterEtherLactamThiol

Properties

Molecular formula
C38H54ClN3O10S
Molar mass
780.37 g/mol
Exact mass
779.3218 Da
logP
5.00Crippen estimate
Polar surface area
156.5 Ų
H-bond donors / acceptors
3 / 11
Rotatable bonds
8
Stereocentres
R, S, S, R, S, S, S, Sin SMILES atom order
Double bonds
E, EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
796073-69-3
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)S)C)\C)OC)(NC(=O)O2)O
InChIKey
JFCFGYGEYRIEBE-YVLHJLIDSA-N
InChI
InChI=1S/C38H54ClN3O10S/c1-21-12-11-13-28(49-10)38(47)20-27(50-35(46)40-38)22(2)33-37(6,52-33)29(51-34(45)23(3)41(7)30(43)14-15-36(4,5)53)19-31(44)42(8)25-17-24(16-21)18-26(48-9)32(25)39/h11-13,17-18,22-23,27-29,33,47,53H,14-16,19-20H2,1-10H3,(H,40,46)/b13-11+,21-12+/t22-,23+,27+,28-,29+,33+,37+,38+/m1/s1

Weigh it out

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

Names and synonyms

1 names
  • Ravtansine

Work with Dm4

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

Maytansinoid dm4799840-96-383 % similar Maytansinol57103-68-173 % similar Dm1-smcc1228105-51-873 % similar Mertansine139504-50-071 % similar [(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-Chloro-12,21-dihydroxy-20-methoxy-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] 2-methylpropanoate72902-38-670 % similar Ansamitocin P 366584-72-363 % similar

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

Elsewhere

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