Basic information
- CAS
4802-74-8- Standard SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@H]1[C@@H]2C- InChIKey
QVZULXNXCIFMTL-IXCVKQQLSA-N- Molecular formula
- C27H42O4
- Average molar mass
- 430.6 g/mol
- Monoisotopic mass
- 430.30830982
Names & identifiers
- Preferred name
- 11-Ketotigogenin
- IUPAC
- (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one
- English name
- 11-KETOTIGOGENIN
- Molecular formula
- C27H42O4
- Molecular weight
- 430.62
Names & synonyms
4802-74-8NSC74511(25R)-3beta-Hydroxy-5alpha-Spirostan-11-one11-KETOTIGOGENIN11-OxotigogeninNSC 745113-Hydroxyspirostan-11-one5alpha-Spirostan-11-one, 3beta-hydroxy-, (25R)-SCHEMBL8502958DTXSID80963987QVZULXNXCIFMTL-IXCVKQQLSA-NNSC-74511
Show more names
25R,5ALPHA-SPIROSTAN-3BETA-OL-11-ONESpirostan-11-one, 3-hydroxy-, (3β,5α,25R)-11-KETOTIGOGENIN [5A,25R-SPIROSTAN-3B-OL-11-ONE]5-ALPHA, 20-ALPHA, 22-ALPHA, 25D-SPIROSTAN-3-BETA-OL-11-ONE
(1'S,2r,2'S,4'S,5r,7'S,8'r,9'S,12'S,13'S,16'S,18's)-16'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-11'-one(3beta,5alpha,25R)spirostan-3-ol-11-one(3beta,5alpha,25R)3-hydroxy-spirostan-11-oneSpirostan-11-one, 3-hydroxy-, (3.beta.,5.alpha.,25R)-(2R,5'R)-hydroxy-5'-tetramethyl-spiro[[?]-2,2'-tetrahydropyran]one
Database identifiers
- CAS
4802-74-8- PubChem CID
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 766
Physicochemical properties
- Melting point
- 231 · 231-233 °C
- Boiling point
- 548.9 · 548.9±50.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 15.06 · 15.06±0.70(Predicted)
Chemistry & industry
Suppliers1 total
上海维亦特生物科技有限公司15317051735 · [email protected]
Related reactions
7 records
Compound notes
Loading…