Basic information
- CAS
196607-75-7- Standard SMILES
C[C@@H]1CCC2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C- InChIKey
FYRLHXNMINIDCB-XCBLRSHOSA-N- Molecular formula
- C27H44O5
- Average molar mass
- 448.6 g/mol
- Monoisotopic mass
- 448.3188745
Names & identifiers
- Preferred name
- Spirostan-2,3,6-triol
- IUPAC
- (1R,2S,4S,5'R,7S,8R,9S,12S,13R,15S,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol
Names & synonyms
Spirostan-2,3,6-triolDTXSID40941428RefChem:1099002DTXCID701369860(22xi,25R)-5alpha-Spirostan-2beta,3beta,6beta-triol
Database identifiers
- CAS
196607-75-7- PubChem CID
- 177404
- DTXSID
DTXSID40941428
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 79.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 758
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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