Maytansinoid dm4

C₃₉H₅₆ClN₃O₁₀SCAS 799840-96-3794.40 g/mol

Open in Covalent MOL file

Alcohol Alkene Amide Aryl halide Carbamate Epoxide Ester Ether Lactam Thiol

Properties

Molecular formula: C₃₉H₅₆ClN₃O₁₀S
Molar mass: 794.40 g/mol
Exact mass: 793.3375 Da
logP: 5.39Crippen estimate
Polar surface area: 156.5 Å²
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.

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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

Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+

[M + H]+ Calcd for C39H57ClN3O10S 794.3448

[M + Na]+

[M + Na]+ Calcd for C39H56ClN3NaO10S 816.3267

[M − H]−

[M − H]− Calcd for C39H55ClN3O10S 792.3302

Elemental analysis

Anal. Calcd for C39H56ClN3O10S: C, 58.97; H, 7.11; N, 5.29; S, 4.04.