(8S,9R,13S,14S,17S)-3,3,13-trimethyl-17-[(2-methylpropan-2-yl)oxy]-8,9,14,15,16,17-hexahydro-2H-cyclopenta[a]phenanthrene

C24H34O — CID 10593133

IUPAC(8S,9R,13S,14S,17S)-3,3,13-trimethyl-17-[(2-methylpropan-2-yl)oxy]-8,9,14,15,16,17-hexahydro-2H-cyclopenta[a]phenanthrene
SMILESCC1(C)C=C2C=C[C@@H]3[C@@H](C=C[C@]4(C)[C@@H](OC(C)(C)C)CC[C@@H]34)C2=CC1
InChIInChI=1S/C24H34O/c1-22(2,3)25-21-10-9-20-19-8-7-16-15-23(4,5)13-11-17(16)18(19)12-14-24(20,21)6/h7-8,11-12,14-15,18-21H,9-10,13H2,1-6H3/t18-,19+,20-,21-,24-/m0/s1
InChIKeyGYWWDIRRRZVPII-KEVRVKNQSA-N
MW338.54 g/mol
LogP6.24
Rot. Bonds1

About (8S,9R,13S,14S,17S)-3,3,13-trimethyl-17-[(2-methylpropan-2-yl)oxy]-8,9,14,15,16,17-hexahydro-2H-cyclopenta[a]phenanthrene

(8S,9R,13S,14S,17S)-3,3,13-trimethyl-17-[(2-methylpropan-2-yl)oxy]-8,9,14,15,16,17-hexahydro-2H-cyclopenta[a]phenanthrene (PubChem CID 10593133) has the molecular formula C24H34O and a molecular weight of 338.54 g/mol. Its IUPAC name is (8S,9R,13S,14S,17S)-3,3,13-trimethyl-17-[(2-methylpropan-2-yl)oxy]-8,9,14,15,16,17-hexahydro-2H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9R,13S,14S,17S)-3,3,13-trimethyl-17-[(2-methylpropan-2-yl)oxy]-8,9,14,15,16,17-hexahydro-2H-cyclopenta[a]phenanthrene
PubChem CID10593133
Molecular FormulaC24H34O
Molecular Weight338.54 g/mol
Exact Mass338.26
IUPAC Name(8S,9R,13S,14S,17S)-3,3,13-trimethyl-17-[(2-methylpropan-2-yl)oxy]-8,9,14,15,16,17-hexahydro-2H-cyclopenta[a]phenanthrene
SMILESCC1(C)C=C2C=C[C@@H]3[C@@H](C=C[C@]4(C)[C@@H](OC(C)(C)C)CC[C@@H]34)C2=CC1
InChIInChI=1S/C24H34O/c1-22(2,3)25-21-10-9-20-19-8-7-16-15-23(4,5)13-11-17(16)18(19)12-14-24(20,21)6/h7-8,11-12,14-15,18-21H,9-10,13H2,1-6H3/t18-,19+,20-,21-,24-/m0/s1
InChIKeyGYWWDIRRRZVPII-KEVRVKNQSA-N
XLogP6.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.54
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8S,9R,13S,14S,17S)-3,3,13-trimethyl-17-[(2-methylpropan-2-yl)oxy]-8,9,14,15,16,17-hexahydro-2H-cyclopenta[a]phenanthrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,9R,13S,14S,17S)-3,3,13-trimethyl-17-[(2-methylpropan-2-yl)oxy]-8,9,14,15,16,17-hexahydro-2H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,9R,13S,14S,17S)-3,3,13-trimethyl-17-[(2-methylpropan-2-yl)oxy]-8,9,14,15,16,17-hexahydro-2H-cyclopenta[a]phenanthrene (CID 10593133) is (8S,9R,13S,14S,17S)-3,3,13-trimethyl-17-[(2-methylpropan-2-yl)oxy]-8,9,14,15,16,17-hexahydro-2H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9R,13S,14S,17S)-3,3,13-trimethyl-17-[(2-methylpropan-2-yl)oxy]-8,9,14,15,16,17-hexahydro-2H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9R,13S,14S,17S)-3,3,13-trimethyl-17-[(2-methylpropan-2-yl)oxy]-8,9,14,15,16,17-hexahydro-2H-cyclopenta[a]phenanthrene is CC1(C)C=C2C=C[C@@H]3[C@@H](C=C[C@]4(C)[C@@H](OC(C)(C)C)CC[C@@H]34)C2=CC1.
What is the InChIKey of (8S,9R,13S,14S,17S)-3,3,13-trimethyl-17-[(2-methylpropan-2-yl)oxy]-8,9,14,15,16,17-hexahydro-2H-cyclopenta[a]phenanthrene?
The InChIKey is GYWWDIRRRZVPII-KEVRVKNQSA-N. The full InChI is InChI=1S/C24H34O/c1-22(2,3)25-21-10-9-20-19-8-7-16-15-23(4,5)13-11-17(16)18(19)12-14-24(20,21)6/h7-8,11-12,14-15,18-21H,9-10,13H2,1-6H3/t18-,19+,20-,21-,24-/m0/s1.
What are the key properties of (8S,9R,13S,14S,17S)-3,3,13-trimethyl-17-[(2-methylpropan-2-yl)oxy]-8,9,14,15,16,17-hexahydro-2H-cyclopenta[a]phenanthrene?
(8S,9R,13S,14S,17S)-3,3,13-trimethyl-17-[(2-methylpropan-2-yl)oxy]-8,9,14,15,16,17-hexahydro-2H-cyclopenta[a]phenanthrene has a molecular weight of 338.54 g/mol, XLogP of 6.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,13S,14S,17S)-3,3,13-trimethyl-17-[(2-methylpropan-2-yl)oxy]-8,9,14,15,16,17-hexahydro-2H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 10593133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).