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Basic information
- CAS
74170-80-2- Standard SMILES
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(OC(C)=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C- InChIKey
TXYGEOQJYXZCSE-IFCRGVKQSA-N- Molecular formula
- C25H30O7
- Average molar mass
- 442.5 g/mol
- Monoisotopic mass
- 442.19915329
Names & identifiers
- Preferred name
- H3ST8XN423
- IUPAC
- [2-[(1S,2S,10S,11S,14R,15S,17S)-5-acetyloxy-14-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate
Names & synonyms
H3ST8XN423SCHEMBL11318119TXYGEOQJYXZCSE-IFCRGVKQSA-N3,21-diacetoxy-17-hydroxy-9beta,11beta-epoxy-pregna-1,3,5-triene-20-onePregna-1,3,5-trien-20-one, 3,21-bis(acetyloxy)-9,11-epoxy-17-hydroxy-, (9beta,11beta)-2-((4aS,4bS,5aS,6aS,7R,9aS,9bS)-2-Acetoxy-7-hydroxy-4a,6a-dimethyl-4a,5a,6,6a,7,8,9,9a,9b,10-decahydrocyclopenta[1,2]phenanthro[4,4a-b]oxiren-7-yl)-2-oxoethyl acetate74170-80-2
Database identifiers
- CAS
74170-80-2- PubChem CID
- 86737547
- UNII
- H3ST8XN423
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 1,010
Related reactions
1 records
Compound notes
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