(8R,9R,10S,11S,13S,14S)-13-methyl-11-phenyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

C24H32 — CID 173312164

IUPAC(8R,9R,10S,11S,13S,14S)-13-methyl-11-phenyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3CC=CC[C@@H]3[C@H]1[C@@H](c1ccccc1)C2
InChIInChI=1S/C24H32/c1-24-15-7-12-22(24)20-14-13-18-10-5-6-11-19(18)23(20)21(16-24)17-8-3-2-4-9-17/h2-6,8-9,18-23H,7,10-16H2,1H3/t18?,19-,20-,21+,22-,23+,24-/m0/s1
InChIKeyFFLKGTPVGDTNLE-LPOVECMESA-N
MW320.52 g/mol
LogP6.59
Rot. Bonds1

About (8R,9R,10S,11S,13S,14S)-13-methyl-11-phenyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

(8R,9R,10S,11S,13S,14S)-13-methyl-11-phenyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 173312164) has the molecular formula C24H32 and a molecular weight of 320.52 g/mol. Its IUPAC name is (8R,9R,10S,11S,13S,14S)-13-methyl-11-phenyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9R,10S,11S,13S,14S)-13-methyl-11-phenyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID173312164
Molecular FormulaC24H32
Molecular Weight320.52 g/mol
Exact Mass320.25
IUPAC Name(8R,9R,10S,11S,13S,14S)-13-methyl-11-phenyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3CC=CC[C@@H]3[C@H]1[C@@H](c1ccccc1)C2
InChIInChI=1S/C24H32/c1-24-15-7-12-22(24)20-14-13-18-10-5-6-11-19(18)23(20)21(16-24)17-8-3-2-4-9-17/h2-6,8-9,18-23H,7,10-16H2,1H3/t18?,19-,20-,21+,22-,23+,24-/m0/s1
InChIKeyFFLKGTPVGDTNLE-LPOVECMESA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (8R,9R,10S,11S,13S,14S)-13-methyl-11-phenyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,11S,13S,14S)-13-methyl-11-phenyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8R,9R,10S,11S,13S,14S)-13-methyl-11-phenyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (CID 173312164) is (8R,9R,10S,11S,13S,14S)-13-methyl-11-phenyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9R,10S,11S,13S,14S)-13-methyl-11-phenyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9R,10S,11S,13S,14S)-13-methyl-11-phenyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is C[C@@]12CCC[C@H]1[C@@H]1CCC3CC=CC[C@@H]3[C@H]1[C@@H](c1ccccc1)C2.
What is the InChIKey of (8R,9R,10S,11S,13S,14S)-13-methyl-11-phenyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is FFLKGTPVGDTNLE-LPOVECMESA-N. The full InChI is InChI=1S/C24H32/c1-24-15-7-12-22(24)20-14-13-18-10-5-6-11-19(18)23(20)21(16-24)17-8-3-2-4-9-17/h2-6,8-9,18-23H,7,10-16H2,1H3/t18?,19-,20-,21+,22-,23+,24-/m0/s1.
What are the key properties of (8R,9R,10S,11S,13S,14S)-13-methyl-11-phenyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
(8R,9R,10S,11S,13S,14S)-13-methyl-11-phenyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 320.52 g/mol, XLogP of 6.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,11S,13S,14S)-13-methyl-11-phenyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 173312164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).