Molecules/(1r,3r,7e,17beta)-17-{(2r,6r)-6-Hydroxy-7-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]hept-4-Yn-2-Yl}-2-Methylidene-9,10-Secoestra-5,7-Diene-1,3-Diol
(1r,3r,7e,17beta)-17-{(2r,6r)-6-Hydroxy-7-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]hept-4-Yn-2-Yl}-2-Methylidene-9,10-Secoestra-5,7-Diene-1,3-Diol
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-7-(1-adamantyl)-6-hydroxyhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
Molecular Identity
(1r,3r,7e,17beta)-17-{(2r,6r)-6-Hydroxy-7-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]hept-4-Yn-2-Yl}-2-Methylidene-9,10-Secoestra-5,7-Diene-1,3-Diol
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-7-(1-adamantyl)-6-hydroxyhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
PubChem CID: 71563370
2D Structure
Properties
C36H52O3
Molecular Formula
532.80
Molecular Weight
g/mol
532.3916
Exact Mass
Da
7.3
XLogP
Above Lipinski threshold
60.7
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
3
H-Bond Acceptors
1030
Complexity
SMILES
Canonical SMILES
SMILES: CC(CC#CC(CC12CC3CC(C1)CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(C(=C)C(C6)O)O)CIsomeric SMILES
SMILES: C[C@H](CC#C[C@@H](CC12CC3CC(C1)CC(C3)C2)O)[C@H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C6C[C@H](C(=C)[C@@H](C6)O)O)CSynonyms(5)
CHEMBL3263872(1r,3r,7e,17beta)-17-{(2r,6r)-6-Hydroxy-7-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]hept-4-Yn-2-Yl}-2-Methylidene-9,10-Secoestra-5,7-Diene-1,3-Diol3vtcBDBM50015317TK3
Data from PubChem (NCBI)
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Molecular Structure
(1r,3r,7e,17beta)-17-{(2r,6r)-6-Hydroxy-7-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]hept-4-Yn-2-Yl}-2-Methylidene-9,10-Secoestra-5,7-Diene-1,3-Diol
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Drug Network
Trials and conditions connected to (1r,3r,7e,17beta)-17-{(2r,6r)-6-Hydroxy-7-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]hept-4-Yn-2-Yl}-2-Methylidene-9,10-Secoestra-5,7-Diene-1,3-Diol
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