(8S,9R,10S,13S,14S)-3-(cyclohexen-1-yloxy)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

C29H44O3 — CID 88794503

IUPAC(8S,9R,10S,13S,14S)-3-(cyclohexen-1-yloxy)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILESCCCOC1CC[C@H]2[C@@H]3CC(C)=C4CC(OC5=CCCCC5)CC[C@]4(C=O)[C@@H]3CC[C@]12C
InChIInChI=1S/C29H44O3/c1-4-16-31-27-11-10-24-23-17-20(2)26-18-22(32-21-8-6-5-7-9-21)12-15-29(26,19-30)25(23)13-14-28(24,27)3/h8,19,22-25,27H,4-7,9-18H2,1-3H3/t22?,23-,24-,25+,27?,28-,29-/m0/s1
InChIKeyVKWZSSJXKFOGPE-WPLHGKRESA-N
MW440.67 g/mol
LogP7.16
Rot. Bonds6

About (8S,9R,10S,13S,14S)-3-(cyclohexen-1-yloxy)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

(8S,9R,10S,13S,14S)-3-(cyclohexen-1-yloxy)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 88794503) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S)-3-(cyclohexen-1-yloxy)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S)-3-(cyclohexen-1-yloxy)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID88794503
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name(8S,9R,10S,13S,14S)-3-(cyclohexen-1-yloxy)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILESCCCOC1CC[C@H]2[C@@H]3CC(C)=C4CC(OC5=CCCCC5)CC[C@]4(C=O)[C@@H]3CC[C@]12C
InChIInChI=1S/C29H44O3/c1-4-16-31-27-11-10-24-23-17-20(2)26-18-22(32-21-8-6-5-7-9-21)12-15-29(26,19-30)25(23)13-14-28(24,27)3/h8,19,22-25,27H,4-7,9-18H2,1-3H3/t22?,23-,24-,25+,27?,28-,29-/m0/s1
InChIKeyVKWZSSJXKFOGPE-WPLHGKRESA-N
XLogP7.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,13S,14S)-3-(cyclohexen-1-yloxy)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 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,10S,13S,14S)-3-(cyclohexen-1-yloxy)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The IUPAC name of (8S,9R,10S,13S,14S)-3-(cyclohexen-1-yloxy)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (CID 88794503) is (8S,9R,10S,13S,14S)-3-(cyclohexen-1-yloxy)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.
What is the SMILES notation for (8S,9R,10S,13S,14S)-3-(cyclohexen-1-yloxy)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The canonical SMILES for (8S,9R,10S,13S,14S)-3-(cyclohexen-1-yloxy)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is CCCOC1CC[C@H]2[C@@H]3CC(C)=C4CC(OC5=CCCCC5)CC[C@]4(C=O)[C@@H]3CC[C@]12C.
What is the InChIKey of (8S,9R,10S,13S,14S)-3-(cyclohexen-1-yloxy)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The InChIKey is VKWZSSJXKFOGPE-WPLHGKRESA-N. The full InChI is InChI=1S/C29H44O3/c1-4-16-31-27-11-10-24-23-17-20(2)26-18-22(32-21-8-6-5-7-9-21)12-15-29(26,19-30)25(23)13-14-28(24,27)3/h8,19,22-25,27H,4-7,9-18H2,1-3H3/t22?,23-,24-,25+,27?,28-,29-/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S)-3-(cyclohexen-1-yloxy)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
(8S,9R,10S,13S,14S)-3-(cyclohexen-1-yloxy)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 440.67 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S)-3-(cyclohexen-1-yloxy)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 88794503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).