[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
Completing data — refresh the page later to see the latest
Basic information
- CAS
1180-12-7- Standard SMILES
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1- InChIKey
CZCROZIJKBXZDP-RJTQZQFYSA-N- Molecular formula
- C29H44O4
- Average molar mass
- 456.7 g/mol
- Monoisotopic mass
- 456.32395988
Names & identifiers
- Preferred name
- [(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
- IUPAC
- [(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
- English name
- Neodiosgenin(3beta,25S) acetate
- Molecular formula
- C29H44O4
- Molecular weight
- 456.67
Names & synonyms
Neodiosgenin(3beta,25S) acetateSpirost-5-en-3-ol, 3-acetate, (3β,25S)-
Database identifiers
- CAS
1180-12-7- PubChem CID
- 11798067
- Nikkaji
- J2.032.223C
Properties
Computed structural propertiesFilling in
- XLogP
- 6.2
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 851
Physicochemical properties
- Melting point
- 182 °C · 182 °C
- Boiling point
- 535.8 · 535.8±50.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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