(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

C28H30FN3O2 — CID 24963846

IUPAC(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
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@H](CCn1cc(-c3ccccc3F)nn1)CC2=O
InChIInChI=1S/C28H30FN3O2/c1-28-12-10-21-20-9-7-19(33)14-17(20)6-8-22(21)27(28)18(15-26(28)34)11-13-32-16-25(30-31-32)23-4-2-3-5-24(23)29/h2-5,7,9,14,16,18,21-22,27,33H,6,8,10-13,15H2,1H3/t18-,21-,22-,27+,28-/m1/s1
InChIKeyUSJDCEPRFMVPTE-DIMCCBHJSA-N
MW459.57 g/mol
LogP5.53
Rot. Bonds4

About (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

(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 (PubChem CID 24963846) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24963846
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name(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
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@H](CCn1cc(-c3ccccc3F)nn1)CC2=O
InChIInChI=1S/C28H30FN3O2/c1-28-12-10-21-20-9-7-19(33)14-17(20)6-8-22(21)27(28)18(15-26(28)34)11-13-32-16-25(30-31-32)23-4-2-3-5-24(23)29/h2-5,7,9,14,16,18,21-22,27,33H,6,8,10-13,15H2,1H3/t18-,21-,22-,27+,28-/m1/s1
InChIKeyUSJDCEPRFMVPTE-DIMCCBHJSA-N
XLogP5.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@H](CCn1cc(-c3ccccc3F)nn1)CC2=O.
What is the InChIKey of (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?
The InChIKey is USJDCEPRFMVPTE-DIMCCBHJSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-28-12-10-21-20-9-7-19(33)14-17(20)6-8-22(21)27(28)18(15-26(28)34)11-13-32-16-25(30-31-32)23-4-2-3-5-24(23)29/h2-5,7,9,14,16,18,21-22,27,33H,6,8,10-13,15H2,1H3/t18-,21-,22-,27+,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 459.57 g/mol, XLogP of 5.53, 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-(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 is sourced from PubChem (CID 24963846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).