Tibolone
(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular Identity
Tibolone
(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 444008
Tibolone is estran-3-one with a double bond between positions 5 and 10, and bearing both an ethynyl group and a hydroxy group at position 17 (R-configuration). A synthetic steroid hormone drug which acts as an agonist at all five type I steroid hormone receptors, it is used in the prevention of postmenopausal osteoporosis and for treatment of endometriosis. It has a role as a bone density conservation agent and a hormone agonist. It is a 17beta-hydroxy steroid and a terminal acetylenic compound.
2D Structure
Properties
C21H28O2
Molecular Formula
312.40
Molecular Weight
g/mol
312.2089
Exact Mass
Da
2.4
XLogP
Drug-like (Lipinski: < 5)
37.3
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
2
H-Bond Acceptors
635
Complexity
SMILES
Canonical SMILES
SMILES: CC1CC2=C(CCC(=O)C2)C3C1C4CCC(C4(CC3)C)(C#C)OIsomeric SMILES
SMILES: C[C@@H]1CC2=C(CCC(=O)C2)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)OSynonyms(20)
tibolone5630-53-5LiviellaLivialOrg OD 14TibolonaXyvionTibolonumDTXSID5023667(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one17-Hydroxy-7alpha-methyl-19-nor-17alpha-pregn-5(10)-en-20-yn-3-oneORG-OD 14FF9X0205V2NSC-759898DTXCID103667
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Tibolone
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