Hupehenine

C₂₇H₄₅NO₂CAS 98243-57-3415.66 g/mol

Open in Covalent MOL file

Alcohol Tertiary amine

Properties

Molecular formula: C₂₇H₄₅NO₂
Molar mass: 415.66 g/mol
Exact mass: 415.3450 Da
logP: 4.56Crippen estimate
Polar surface area: 43.7 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 0
Stereocentres: S, S, R, R, S, R, S, S, S, R, S, R, Sin 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

98243-57-3

SMILES

C[C@H]1CC[C@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C

InChIKey

NEMWYOKGHGSVSC-MSSYMPDSSA-N

InChI

InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1

Weigh it out

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Work with Hupehenine

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

Peimine23496-41-567 % similar Peiminine18059-10-445 % similar Imperialin61825-98-745 % similar Hyodeoxycholic acid83-49-839 % similar Sodium hyodeoxycholate10421-49-536 % similar Cholestanol80-97-731 % similar 3α-Androstanediol1852-53-531 % similar Obeticholic acid459789-99-231 % similar

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

Same formula

Tomatidine77-59-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook