17-Butadiynyl-3-methoxy-estra-1,3,5(10)-trien-17beta-ol
Basic information
- CAS
1986-48-7- Standard SMILES
C#CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C- InChIKey
KCPKOXKPGXIJGK-VROINQGHSA-N- Molecular formula
- C23H26O2
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.19328007
Names & identifiers
- Preferred name
- 17-Butadiynyl-3-methoxy-estra-1,3,5(10)-trien-17beta-ol
- IUPAC
- (8R,9S,13S,14S,17S)-17-buta-1,3-diynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
Names & synonyms
ESTRA-1,3,5(10)-TRIEN-17-beta-OL, 17-alpha-BUTADIYNYL-3-METHOXY-1986-48-74929322J9NDTXSID9017361117-Butadiynyl-3-methoxy-estra-1,3,5(10)-trien-17beta-olRefChem:1057610DTXCID4096102BRN 200871617-alpha-Butadiynyl-3-methoxyestra-1,3,5(10)-trien-17-beta-ol17-alpha-Butadiynyl-17-beta-hydroxy-3-methoxy-1,3,5(10)-estratrieneUNII-4929322J9NQ27896261
Show more names
17-BUTADIYNYL-3-METHOXY-ESTRA-1,3,5(10)-TRIEN-17.BETA.-OLESTRA-1,3,5(10)-TRIEN-17.BETA.-OL, 17-BUTADIYNYL-3-METHOXY-(1S,3aS,3bR,9bS,11aS)-1-(Buta-1,3-diyn-1-yl)-7-methoxy-11a-methyl-2,3,3a,3b,4,5,9b,10,11,11a-decahydro-1H-cyclopenta[a]phenanthren-1-ol
Database identifiers
- CAS
1986-48-7- PubChem CID
- 16140
- DTXSID
DTXSID90173611- UNII
- 4929322J9N
- Nikkaji
- J71.377E
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 645
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Compound notes
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