chempirical

Maytansinoid dm4

C39H56ClN3O10SCAS 799840-96-3794.40 g/mol

Open in Covalent MOL file
OONOClOONOSHOOHNHOO
AlcoholAlkeneAmideAryl halideCarbamateEpoxideEsterEtherLactamThiol

Properties

Molecular formula
C39H56ClN3O10S
Molar mass
794.40 g/mol
Exact mass
793.3375 Da
logP
5.39Crippen estimate
Polar surface area
156.5 Ų
H-bond donors / acceptors
3 / 11
Rotatable bonds
8
Stereocentres
R, S, S, S, S, S, Sin SMILES atom order
Double bonds
Z, ZE/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
799840-96-3
SMILES
C/C/1=C/C=C\[C@H]([C@]2(C[C@@H](C([C@H]3[C@@](O3)([C@H](CC(=O)N(C4=C(C(=CC(=C4)C1)OC)Cl)C)OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)S)C)(C)C)OC(=O)N2)O)OC
InChIKey
SVVGCFZPFZGWRG-CFYIETIYSA-N
InChI
InChI=1S/C39H56ClN3O10S/c1-22-13-12-14-27(50-11)39(48)21-29(52-35(47)41-39)37(5,6)34-38(7,53-34)28(51-33(46)23(2)42(8)30(44)15-16-36(3,4)54)20-31(45)43(9)25-18-24(17-22)19-26(49-10)32(25)40/h12-14,18-19,23,27-29,34,48,54H,15-17,20-21H2,1-11H3,(H,41,47)/b14-12-,22-13-/t23-,27+,28-,29-,34-,38-,39-/m0/s1

Weigh it out

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

Work with Maytansinoid 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

Dm4796073-69-383 % similar Mertansine139504-50-061 % similar Dm1-smcc1228105-51-860 % similar Maytansinol57103-68-160 % 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-methylpropanoate72902-38-656 % similar Ansamitocin P 366584-72-354 % similar

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

Elsewhere

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