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C₄₂H₇₅N₃O₁₆CAS 86303-22-2878.07 g/mol

Open in Covalent MOL file

Alcohol Amide

Properties

Molecular formula: C₄₂H₇₅N₃O₁₆
Molar mass: 878.07 g/mol
Exact mass: 877.5147 Da
logP: -3.92Crippen estimate
Polar surface area: 341.5 Å²
H-bond donors / acceptors: 15 / 16
Rotatable bonds: 22
Stereocentres: R, R, S, R, R, R, S, R, R, R, S, R, S, S, R, R, S, S, Rin SMILES atom 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

86303-22-2

SMILES

C[C@H](CCC(=O)N(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

InChIKey

ZWEVPYNPHSPIFU-AUGHYPCGSA-N

InChI

InChI=1S/C42H75N3O16/c1-21(24-7-8-25-32-26(18-30(52)42(24,25)3)41(2)11-10-23(48)16-22(41)17-27(32)49)6-9-31(53)45(14-4-12-43-39(60)37(58)35(56)33(54)28(50)19-46)15-5-13-44-40(61)38(59)36(57)34(55)29(51)20-47/h21-30,32-38,46-52,54-59H,4-20H2,1-3H3,(H,43,60)(H,44,61)/t21-,22+,23-,24-,25+,26+,27-,28-,29-,30+,32+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1

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Names and synonyms

1 names

N,N-Bis(3-(D-gluconamido)propyl)cholamide

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Similar compounds

Deoxy-BIGCHAP86303-23-365 % similar Cholic acid81-25-459 % similar Methyl cholate1448-36-855 % similar Sodium cholate361-09-154 % similar Sodium glycocholate863-57-053 % similar Sodium taurocholate145-42-652 % similar Glycocholic acid475-31-052 % similar Sodium taurocholate monohydrate345909-26-451 % similar

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

Elsewhere

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