Org-34517
(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Molecular Identity
Org-34517
(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 9867361
2D Structure
Properties
C28H30O4
Molecular Formula
430.50
Molecular Weight
g/mol
430.2144
Exact Mass
Da
3.5
XLogP
Drug-like (Lipinski: < 5)
55.8
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
4
H-Bond Acceptors
962
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Org-34517189035-07-2PT15017VAN37K4YOrg 34517Org34517SCH-900636RefChem:168496(1S,3aS,3bS,10R,11aS)-10-(2H-1,3-benzodioxol-5-yl)-1-hydroxy-11a-methyl-1-(prop-1-yn-1-yl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta(a)phenanthren-7-oneUNII-17VAN37K4Y(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-oneOrg 34517;(8S,11R,13S,14S,17S)-11-(benzo[d][1,3]dioxol-5-yl)-17-hydroxy-13-methyl-17-(prop-1-yn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-onePT-150(11b,17b)-11-(1,3-Benzodioxol-5-yl)-17-hydroxy-17-(1-propyn-1-yl)estra-4,9-dien-3-one
Data from PubChem (NCBI)
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