[(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-methylpropanoate

C₃₁H₄₁ClN₂O₉CAS 72902-38-6621.12 g/mol

Open in Covalent MOL file

Alcohol Alkene Amide Aryl halide Carbamate Epoxide Ester Ether Lactam Phenol

Properties

Molecular formula: C₃₁H₄₁ClN₂O₉
Molar mass: 621.12 g/mol
Exact mass: 620.2501 Da
logP: 4.02Crippen estimate
Polar surface area: 147.2 Å²
H-bond donors / acceptors: 3 / 9
Rotatable bonds: 3
Stereocentres: R, S, S, R, 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

72902-38-6

SMILES

C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C\C=C(/CC3=CC(=C(C(=C3)O)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)C(C)C)C)\C)OC)(NC(=O)O2)O

InChIKey

YQVKSZNVVCIETH-AJWAOHEYSA-N

InChI

InChI=1S/C31H41ClN2O9/c1-16(2)28(37)42-24-14-25(36)34(6)20-12-19(13-21(35)26(20)32)11-17(3)9-8-10-23(40-7)31(39)15-22(41-29(38)33-31)18(4)27-30(24,5)43-27/h8-10,12-13,16,18,22-24,27,35,39H,11,14-15H2,1-7H3,(H,33,38)/b10-8-,17-9-/t18-,22+,23-,24+,27+,30+,31+/m1/s1

Weigh it out

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

Names and synonyms

1 names

Ansamitocin deriv

Work with [(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-methylpropanoate

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

Maytansinol57103-68-172 % similar Dm4796073-69-370 % similar Ansamitocin P 366584-72-367 % similar Dm1-smcc1228105-51-860 % similar Maytansinoid dm4799840-96-356 % similar Mertansine139504-50-056 % similar

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

Elsewhere

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