Suprasterol(2) I
Basic information
- CAS
42763-68-8- Standard SMILES
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3(CCC[C@]12C)C1C2=C(CC[C@H](O)C2)C[C@@H]13- InChIKey
JXQOOYHTFYSRJG-KFBDRESTSA-N- Molecular formula
- C28H44O
- Average molar mass
- 396.6 g/mol
- Monoisotopic mass
- 396.33921602
Overview
structure
Names & identifiers
- Preferred name
- Suprasterol(2) I
- IUPAC
- (1R,3'S,3aR,6'aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,1'-2,3,4,5,6,6a-hexahydro-1aH-cyclopropa[a]indene]-3'-ol
Names & synonyms
Suprasterol(2) I42763-68-87,19:8,19-Dicyclo-9,10-secoergosta-5(10),22-dien-2-ol, (2alpha,7alpha,8S,19alpha,22E)-RefChem:186809(1R,3'S,3aR,6'aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,1'-2,3,4,5,6,6a-hexahydro-1aH-cyclopropa[a]indene]-3'-ol
Database identifiers
- CAS
42763-68-8- PubChem CID
- 6443532
Properties
Computed structural properties
- XLogP
- 7.1
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 716
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Compound notes
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