(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,8,11,12,14-pentol
Completing data — refresh the page later to see the latest
Basic information
- CAS
27642-30-4- Standard SMILES
C[C@@H](O)[C@H]1CC[C@@]2(O)[C@]1(C)[C@H](O)[C@@H](O)[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O- InChIKey
ZKHPKHVTGSOEKJ-DHKMYZQSSA-N- Molecular formula
- C21H34O6
- Average molar mass
- 382.5 g/mol
- Monoisotopic mass
- 382.2355388
Names & identifiers
- Preferred name
- (3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,8,11,12,14-pentol
- IUPAC
- (3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,8,11,12,14-pentol
- English name
- (20R)-Pregna-5-ene-3β,8,11α,12β,14β,20-hexol
- Molecular formula
- C21H34O6
- Molecular weight
- 382.49
Names & synonyms
Marsectohexol(20R)-Pregna-5-ene-3β,8,11α,12β,14β,20-hexolPregn-5-ene-3,8,11,12,14,20-hexol, (3β,11α,12β,14β,20R)-
Database identifiers
- CAS
27642-30-4- PubChem CID
- 21633050
- Nikkaji
- J9.823J
Properties
Computed structural propertiesFilling in
- XLogP
- -0.3
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 665
Physicochemical properties
- Boiling point
- 556.5 · 556.5±50.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 13.25 · 13.25±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…