(8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

C23H34O — CID 22794964

IUPAC(8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC=C=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CCC21CCC
InChIInChI=1S/C23H34O/c1-3-13-22-15-11-19-18-8-6-5-7-17(18)9-10-20(19)21(22)12-16-23(22,24)14-4-2/h7,14,18-21,24H,2-3,5-6,8-13,15-16H2,1H3/t18-,19+,20+,21-,22?,23-/m0/s1
InChIKeyWXRFJWUMMARNKD-NSVFHYMUSA-N
MW326.52 g/mol
LogP5.80
Rot. Bonds3

About (8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

(8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 22794964) has the molecular formula C23H34O and a molecular weight of 326.52 g/mol. Its IUPAC name is (8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID22794964
Molecular FormulaC23H34O
Molecular Weight326.52 g/mol
Exact Mass326.26
IUPAC Name(8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC=C=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CCC21CCC
InChIInChI=1S/C23H34O/c1-3-13-22-15-11-19-18-8-6-5-7-17(18)9-10-20(19)21(22)12-16-23(22,24)14-4-2/h7,14,18-21,24H,2-3,5-6,8-13,15-16H2,1H3/t18-,19+,20+,21-,22?,23-/m0/s1
InChIKeyWXRFJWUMMARNKD-NSVFHYMUSA-N
XLogP5.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol 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 (8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 22794964) is (8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is C=C=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CCC21CCC.
What is the InChIKey of (8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is WXRFJWUMMARNKD-NSVFHYMUSA-N. The full InChI is InChI=1S/C23H34O/c1-3-13-22-15-11-19-18-8-6-5-7-17(18)9-10-20(19)21(22)12-16-23(22,24)14-4-2/h7,14,18-21,24H,2-3,5-6,8-13,15-16H2,1H3/t18-,19+,20+,21-,22?,23-/m0/s1.
What are the key properties of (8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
(8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 326.52 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 22794964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).