Deoxy-BIGCHAP

C₄₂H₇₅N₃O₁₅CAS 86303-23-3862.07 g/mol

Open in Covalent MOL file

Alcohol Amide

Properties

Molecular formula: C₄₂H₇₅N₃O₁₅
Molar mass: 862.07 g/mol
Exact mass: 861.5198 Da
logP: -1.21Crippen estimate
Polar surface area: 328.3 Å²
H-bond donors / acceptors: 14 / 15
Rotatable bonds: 22
Stereocentres: R, R, S, R, R, R, S, R, R, R, S, R, R, R, S, S, S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

86303-23-3

SMILES

C[C@H](CCC(=O)N(CCCN=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCN=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

InChIKey

OJSUWTDDXLCUFR-HGZMBBKESA-N

InChI

InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1

Weigh it out

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

Names and synonyms

5 names

D-Gluconamide, N,N′-[[[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]imino]di-3,1-propanediyl]bis-
Cholane, D-gluconamide deriv.
N,N′-[[[(3α,5β,12α)-3,12-Dihydroxy-24-oxocholan-24-yl]imino]di-3,1-propanediyl]bis[D-gluconamide]
N,N′-Bis(3-D-gluconamidopropyl)deoxycholamide
N,N-Bis[3-(D-gluconamido)propyl]deoxycholamide

Work with Deoxy-BIGCHAP

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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