Sterolibrin
Basic information
- CAS
8077-77-8- Standard SMILES
C#CC1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C.C=C1C[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O- InChIKey
VHFMNPCKKRDMIC-TXCCHKNXSA-N- Molecular formula
- C45H55ClO6
- Average molar mass
- 727.4 g/mol
- Monoisotopic mass
- 726.3687172
Overview
combination of mestranol & chlorsuperlutin
Names & identifiers
- Preferred name
- Sterolibrin
- IUPAC
- [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate;(8R,9S,13S,14S)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
- English name
- sterolibrin
- Molecular formula
- C45H55ClO6
- Molecular weight
- 727.3676
Names & synonyms
SterolibrinBiogest8077-77-8RefChem:185696Pregna-4,6-diene-3,20-dione, 17-(acetyloxy)-6-chloro-16-methylene-, mixt. with (17alpha)-3-methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-olSCHEMBL29657548DTXSID901001490[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate;(8R,9S,13S,14S)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol6-Chloro-16-methylidene-3,20-dioxopregna-4,6-dien-17-yl acetate--(17xi)-3-methoxy-19-norpregna-1(10),2,4-trien-20-yn-17-ol (1/1)6-Chloro-16-methylidene-3,20-dioxopregna-4,6-dien-17-yl acetate--3-methoxy-19-norpregna-1(10),2,4-trien-20-yn-17-ol (1/1)
Database identifiers
- CAS
8077-77-8- PubChem CID
- 3080656
- DTXSID
DTXSID901001490
Properties
Computed structural properties
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,420
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Compound notes
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