Menabegenin
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Basic information
- CAS
508-88-3- Standard SMILES
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O- InChIKey
XZTUSOXSLKTKJQ-BGTVMMHMSA-N- Molecular formula
- C23H34O4
- Average molar mass
- 374.5 g/mol
- Monoisotopic mass
- 374.24570956
Overview
Menabegenin has been reported in Beaumontia murtonii with data available.
Names & identifiers
- Preferred name
- Menabegenin
- IUPAC
- 3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
- English name
- (17α)-3α,14-Dihydroxy-5β-card-20(22)-enolide
- Molecular formula
- C23H34O4
- Molecular weight
- 374.52
Names & synonyms
MenabegeninDTXSID502762335235-36-9RefChem:1088935DTXCID302275613-((3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one17-alpha-Digitoxigenin4-18-00-01470 (Beilstein Handbook Reference)BRN 0095444508-88-33-beta,14-Dihydroxy-5-beta,17-alpha-card-20(22)-enolideSCHEMBL31238029
Show more names
17α-Digitoxigenin17βH-Digitoxigenin3-epi-17βH-Digitoxigenin(17α)-3α,14-Dihydroxy-5β-card-20(22)-enolideCard-20(22)-enolide, 3,14-dihydroxy-, (3β,5β,17α)- (9CI)
5-beta,17-alpha-Card-20(22)-enolide, 3-beta,14-dihydroxy-Card-20(22)-enolide, 3,14-dihydroxy-, (3-beta,5-beta,17-alpha)-3beta,14-Dihydroxy-5beta,17alpha-card-20(22)-enolide
Database identifiers
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 686
Physicochemical properties
- Melting point
- 121 °C · 121 °C
- Boiling point
- 549.3 · 549.3±50.0 °C(Predicted)
- Density
- 1.231 · 1.231±0.06 g/cm3(Predicted)
- pka
- 14.93 · 14.93±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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