(8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C28H29F2N3O2 — CID 24963844

IUPAC(8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@H](CCn1cc(-c3cc(F)cc(F)c3)nn1)CC2=O
InChIInChI=1S/C28H29F2N3O2/c1-28-8-6-23-22-5-3-21(34)12-16(22)2-4-24(23)27(28)17(13-26(28)35)7-9-33-15-25(31-32-33)18-10-19(29)14-20(30)11-18/h3,5,10-12,14-15,17,23-24,27,34H,2,4,6-9,13H2,1H3/t17-,23-,24-,27+,28-/m1/s1
InChIKeyOHSIKDYNUYDGSS-YRAHNPESSA-N
MW477.56 g/mol
LogP5.67
Rot. Bonds4

About (8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 24963844) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is (8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID24963844
Molecular FormulaC28H29F2N3O2
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name(8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@H](CCn1cc(-c3cc(F)cc(F)c3)nn1)CC2=O
InChIInChI=1S/C28H29F2N3O2/c1-28-8-6-23-22-5-3-21(34)12-16(22)2-4-24(23)27(28)17(13-26(28)35)7-9-33-15-25(31-32-33)18-10-19(29)14-20(30)11-18/h3,5,10-12,14-15,17,23-24,27,34H,2,4,6-9,13H2,1H3/t17-,23-,24-,27+,28-/m1/s1
InChIKeyOHSIKDYNUYDGSS-YRAHNPESSA-N
XLogP5.67
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 24964564
(8R,9S,13S,14S,15R)-15-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 24963846
3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 69045149
(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[2-[4-(3-methylbutyl)triazol-1-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 24964207
3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 144765022
(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[3-[4-(3-methylbutyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 24964924
(8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59742771
(8R,9S,13S,14R,15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
CID 71271315
N-benzyl-4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 143047577
3-[(13S,15R)-3-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide
CID 137355377
(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91505535
(8R,9S,13S,14S,15R)-15-(3-aminopropyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 67523059

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 24963844) is (8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@H](CCn1cc(-c3cc(F)cc(F)c3)nn1)CC2=O.
What is the InChIKey of (8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is OHSIKDYNUYDGSS-YRAHNPESSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c1-28-8-6-23-22-5-3-21(34)12-16(22)2-4-24(23)27(28)17(13-26(28)35)7-9-33-15-25(31-32-33)18-10-19(29)14-20(30)11-18/h3,5,10-12,14-15,17,23-24,27,34H,2,4,6-9,13H2,1H3/t17-,23-,24-,27+,28-/m1/s1.
What are the key properties of (8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 477.56 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 24963844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).