Basic information
- Standard SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCCCCCS[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
IRAXAFUQXZIRLR-XCNQWDLVSA-N- Molecular formula
- C33H54O7S
- Average molar mass
- 594.8 g/mol
Names & identifiers
- Preferred name
- 6-(pregn-5-en-20-one-3beta-yloxy)hexyl 1-thio-beta-D-mannopyranoside
- IUPAC
- 1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Names & synonyms
IRAXAFUQXZIRLR-XCNQWDLVSA-N6-(pregn-5-en-20-one-3beta-yloxy)hexyl 1-thio-beta-D-mannopyranoside
Database identifiers
- PubChem CID
- 86741363
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 943
Related reactions
10 records
Compound notes
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