Basic information
- CAS
470-07-5- Standard SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C- InChIKey
CIBAPVLFORANSS-AIEOQHCFSA-N- Molecular formula
- C27H42O3
- Average molar mass
- 414.6 g/mol
- Monoisotopic mass
- 414.3133952
Overview
Spirostan-3-one has been reported in Yucca gloriosa with data available.
Names & identifiers
- Preferred name
- Spirostan-3-one, (5alpha,25R)-
- IUPAC
- (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one
- English name
- (25R)-5α-Spirostan-3-one
- Molecular formula
- C27H42O3
- Molecular weight
- 414.62
Names & synonyms
Yuccagenone470-07-5TigogenoneSpirostan-3-one, (5alpha,25R)-(5alpha,25R)-spirostan-3-one(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-oneSpirostan-3-one3-Dehydrotigogenin(5alpha,25R)spirostan-3-one5alpha-Spirostan-3-one, (25R)-(25r)-5a-spirostan-3-oneTigogenone; 3-Dehydrotigogenin
Show more names
(25R)-5α-Spirostan-3-oneSpirostan-3-one, (5α,25R)-
orb1694708SCHEMBL8770612CHEMBL1770684DTXSID30963715CIBAPVLFORANSS-AIEOQHCFSA-NLMST01080116AKOS040754552T35285
Database identifiers
- CAS
470-07-5- PubChem CID
- 101692
- DTXSID
DTXSID30963715- ChEMBL
CHEMBL1770684
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 734
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Spirostanols and derivatives [ST0108]
Physicochemical properties
- LogP
- 6.587 · 6.587 (est)
Chemistry & industry
Suppliers1 total
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
4 records
Compound notes
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