Basic information
- CAS
119138-07-7- Standard SMILES
CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CSC(=O)OC)O1- InChIKey
UVTRVEQYUFBDOJ-AOMMWMEUSA-N- Molecular formula
- C27H36O7S
- Average molar mass
- 504.6 g/mol
- Monoisotopic mass
- 504.21817466
Names & identifiers
- Preferred name
- Pregna-1,4-diene-3,20-dione, 16,17-[butylidenebis(oxy)]-11-hydroxy-21-[(methoxycarbonyl)thio]-, [11I(2),16I+/-(S)]-
- IUPAC
- methyl [2-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]sulfanylformate
Names & synonyms
DTXSID501108943119138-07-7Pregna-1,4-diene-3,20-dione, 16,17-[butylidenebis(oxy)]-11-hydroxy-21-[(methoxycarbonyl)thio]-, [11I(2),16I+/-(S)]-
Database identifiers
- CAS
119138-07-7- PubChem CID
- 165367458
- DTXSID
DTXSID501108943
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 990
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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