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

C26H38O2 — CID 22797426

IUPAC(1S,8S,9S,10R,13S,14S)-1-(cyclohexen-1-yloxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CCC[C@H](COC4=CCCCC4)[C@]3(C=O)[C@H]1CC2
InChIInChI=1S/C26H38O2/c1-25-15-6-11-23(25)22-13-12-19-7-5-8-20(17-28-21-9-3-2-4-10-21)26(19,18-27)24(22)14-16-25/h7,9,18,20,22-24H,2-6,8,10-17H2,1H3/t20-,22+,23+,24+,25+,26-/m1/s1
InChIKeyILBAHZCNWILVKE-BICXVWTRSA-N
MW382.59 g/mol
LogP6.61
Rot. Bonds4

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

(1S,8S,9S,10R,13S,14S)-1-(cyclohexen-1-yloxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 22797426) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is (1S,8S,9S,10R,13S,14S)-1-(cyclohexen-1-yloxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

Compound Name(1S,8S,9S,10R,13S,14S)-1-(cyclohexen-1-yloxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID22797426
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name(1S,8S,9S,10R,13S,14S)-1-(cyclohexen-1-yloxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CCC[C@H](COC4=CCCCC4)[C@]3(C=O)[C@H]1CC2
InChIInChI=1S/C26H38O2/c1-25-15-6-11-23(25)22-13-12-19-7-5-8-20(17-28-21-9-3-2-4-10-21)26(19,18-27)24(22)14-16-25/h7,9,18,20,22-24H,2-6,8,10-17H2,1H3/t20-,22+,23+,24+,25+,26-/m1/s1
InChIKeyILBAHZCNWILVKE-BICXVWTRSA-N
XLogP6.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,8S,9S,10R,13S,14S)-1-(cyclohexen-1-yloxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-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

Related Compounds

(1S,8S,9S,10R,13S,14S)-1,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22801462
N-[[(8S,9S,10S,13S,14S)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]methanimine
CID 22844809
(8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione
CID 68913225
10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22921688
acetaldehyde;10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethane
CID 142955300
(10S,13S)-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 158949154
(3S,8S,10R,13S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 168990563
(8S,9S,10R,13S,14S)-2,2-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22797419
(8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
CID 67460270
(10aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 142186693
(1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22797461
[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 22810584

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S,10R,13S,14S)-1-(cyclohexen-1-yloxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The IUPAC name of (1S,8S,9S,10R,13S,14S)-1-(cyclohexen-1-yloxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (CID 22797426) is (1S,8S,9S,10R,13S,14S)-1-(cyclohexen-1-yloxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.
What is the SMILES notation for (1S,8S,9S,10R,13S,14S)-1-(cyclohexen-1-yloxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The canonical SMILES for (1S,8S,9S,10R,13S,14S)-1-(cyclohexen-1-yloxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is C[C@@]12CCC[C@H]1[C@@H]1CCC3=CCC[C@H](COC4=CCCCC4)[C@]3(C=O)[C@H]1CC2.
What is the InChIKey of (1S,8S,9S,10R,13S,14S)-1-(cyclohexen-1-yloxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The InChIKey is ILBAHZCNWILVKE-BICXVWTRSA-N. The full InChI is InChI=1S/C26H38O2/c1-25-15-6-11-23(25)22-13-12-19-7-5-8-20(17-28-21-9-3-2-4-10-21)26(19,18-27)24(22)14-16-25/h7,9,18,20,22-24H,2-6,8,10-17H2,1H3/t20-,22+,23+,24+,25+,26-/m1/s1.
What are the key properties of (1S,8S,9S,10R,13S,14S)-1-(cyclohexen-1-yloxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
(1S,8S,9S,10R,13S,14S)-1-(cyclohexen-1-yloxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 382.59 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S,10R,13S,14S)-1-(cyclohexen-1-yloxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 22797426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).