11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-(3-cyclopentylpropionate)
Basic information
- CAS
3545-59-3- Standard SMILES
C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC2CCCC2)[C@@]2(C)C=CC(=O)C=C12- InChIKey
SVZRBMJEINPFCK-HVBFQCNSSA-N- Molecular formula
- C30H42O6
- Average molar mass
- 498.6 g/mol
- Monoisotopic mass
- 498.29813906
Names & identifiers
- Preferred name
- 11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-(3-cyclopentylpropionate)
- IUPAC
- [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate
- English name
- 11beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-(3-cyclopentylpropionate)
- Molecular formula
- C30H42O6
- Molecular weight
- 498.65088
Names & synonyms
3545-59-3EINECS 222-591-611beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-(3-cyclopentylpropionate)DTXSID40956855NS0004902311,17-Dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl 3-cyclopentylpropanoate11beta,17-Dihydroxy-6alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl 3-cyclopentylpropanoate11β,17,21-Trihydroxy-6α-methylpregna-1,4-diene-3,20-dione 21-(3-cyclopentylpropionate)21-[(3-Cyclopentyl-1-oxopropyl)oxy]-11β,17-dihydroxy-6α-methylpregna-1,4-diene-3,20-dione
Database identifiers
- CAS
3545-59-3- PubChem CID
- 107409
- DTXSID
DTXSID40956855- EC Number
- 222-591-6
- Nikkaji
- J216.187G
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 991
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Compound notes
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