(8R,9S,13S,14S)-15-(4-hydroxybutyl)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C30H37F3O3 — CID 66860433

IUPAC(8R,9S,13S,14S)-15-(4-hydroxybutyl)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C(CCCCO)CC2(O)C(F)(F)F
InChIInChI=1S/C30H37F3O3/c1-28-15-14-25-24-13-11-23(36-19-20-7-3-2-4-8-20)17-21(24)10-12-26(25)27(28)22(9-5-6-16-34)18-29(28,35)30(31,32)33/h2-4,7-8,11,13,17,22,25-27,34-35H,5-6,9-10,12,14-16,18-19H2,1H3/t22?,25-,26-,27+,28+,29?/m1/s1
InChIKeyGKMLLBGSODSSIU-OIKCBMDCSA-N
MW502.62 g/mol
LogP6.80
Rot. Bonds7

About (8R,9S,13S,14S)-15-(4-hydroxybutyl)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S)-15-(4-hydroxybutyl)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 66860433) has the molecular formula C30H37F3O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is (8R,9S,13S,14S)-15-(4-hydroxybutyl)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S)-15-(4-hydroxybutyl)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
PubChem CID66860433
Molecular FormulaC30H37F3O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name(8R,9S,13S,14S)-15-(4-hydroxybutyl)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C(CCCCO)CC2(O)C(F)(F)F
InChIInChI=1S/C30H37F3O3/c1-28-15-14-25-24-13-11-23(36-19-20-7-3-2-4-8-20)17-21(24)10-12-26(25)27(28)22(9-5-6-16-34)18-29(28,35)30(31,32)33/h2-4,7-8,11,13,17,22,25-27,34-35H,5-6,9-10,12,14-16,18-19H2,1H3/t22?,25-,26-,27+,28+,29?/m1/s1
InChIKeyGKMLLBGSODSSIU-OIKCBMDCSA-N
XLogP6.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (8R,9S,13S,14S)-15-(4-hydroxybutyl)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-15-(4-hydroxybutyl)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,13S,14S)-15-(4-hydroxybutyl)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 66860433) is (8R,9S,13S,14S)-15-(4-hydroxybutyl)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,13S,14S)-15-(4-hydroxybutyl)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,13S,14S)-15-(4-hydroxybutyl)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C(CCCCO)CC2(O)C(F)(F)F.
What is the InChIKey of (8R,9S,13S,14S)-15-(4-hydroxybutyl)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is GKMLLBGSODSSIU-OIKCBMDCSA-N. The full InChI is InChI=1S/C30H37F3O3/c1-28-15-14-25-24-13-11-23(36-19-20-7-3-2-4-8-20)17-21(24)10-12-26(25)27(28)22(9-5-6-16-34)18-29(28,35)30(31,32)33/h2-4,7-8,11,13,17,22,25-27,34-35H,5-6,9-10,12,14-16,18-19H2,1H3/t22?,25-,26-,27+,28+,29?/m1/s1.
What are the key properties of (8R,9S,13S,14S)-15-(4-hydroxybutyl)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,14S)-15-(4-hydroxybutyl)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 502.62 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-15-(4-hydroxybutyl)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 66860433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).