(8S,9S,10S,13S,14R,17R)-13-methyl-17-[(3R)-5-oxooxolan-3-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-10-carbaldehyde

C23H32O3 — CID 88798354

IUPAC(8S,9S,10S,13S,14R,17R)-13-methyl-17-[(3R)-5-oxooxolan-3-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCC=C[C@@]43C=O)[C@H]1CC[C@@H]2[C@@H]1COC(=O)C1
InChIInChI=1S/C23H32O3/c1-22-11-9-20-17(6-5-16-4-2-3-10-23(16,20)14-24)19(22)8-7-18(22)15-12-21(25)26-13-15/h3,10,14-20H,2,4-9,11-13H2,1H3/t15-,16?,17-,18+,19+,20-,22+,23+/m0/s1
InChIKeyJRJSEHSSOXFHGJ-WDMYDDAISA-N
MW356.51 g/mol
LogP4.55
Rot. Bonds2

About (8S,9S,10S,13S,14R,17R)-13-methyl-17-[(3R)-5-oxooxolan-3-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-10-carbaldehyde

(8S,9S,10S,13S,14R,17R)-13-methyl-17-[(3R)-5-oxooxolan-3-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 88798354) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (8S,9S,10S,13S,14R,17R)-13-methyl-17-[(3R)-5-oxooxolan-3-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

Compound Name(8S,9S,10S,13S,14R,17R)-13-methyl-17-[(3R)-5-oxooxolan-3-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID88798354
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(8S,9S,10S,13S,14R,17R)-13-methyl-17-[(3R)-5-oxooxolan-3-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCC=C[C@@]43C=O)[C@H]1CC[C@@H]2[C@@H]1COC(=O)C1
InChIInChI=1S/C23H32O3/c1-22-11-9-20-17(6-5-16-4-2-3-10-23(16,20)14-24)19(22)8-7-18(22)15-12-21(25)26-13-15/h3,10,14-20H,2,4-9,11-13H2,1H3/t15-,16?,17-,18+,19+,20-,22+,23+/m0/s1
InChIKeyJRJSEHSSOXFHGJ-WDMYDDAISA-N
XLogP4.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.55
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,9S,10S,13S,14R,17R)-13-methyl-17-[(3R)-5-oxooxolan-3-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-10-carbaldehyde with MolForge

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Related Compounds

4-[(5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 91370794
(4R)-4-[(8R,9S,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 152743413
(4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 70626491
sodium;(5R)-5-[(8S,9S,10S,13S,14R,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-17-yl]oxan-2-one;hydride
CID 173328728
(1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one
CID 54004595
(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-amine
CID 57267897
(6S)-1,5,6-trimethyl-6-trimethylsilyloxy-18-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-17-one
CID 6431267
(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67784747
2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 70600906
(8R,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67464481
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 54572735
9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one
CID 77279587

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14R,17R)-13-methyl-17-[(3R)-5-oxooxolan-3-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The IUPAC name of (8S,9S,10S,13S,14R,17R)-13-methyl-17-[(3R)-5-oxooxolan-3-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-10-carbaldehyde (CID 88798354) is (8S,9S,10S,13S,14R,17R)-13-methyl-17-[(3R)-5-oxooxolan-3-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-10-carbaldehyde.
What is the SMILES notation for (8S,9S,10S,13S,14R,17R)-13-methyl-17-[(3R)-5-oxooxolan-3-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The canonical SMILES for (8S,9S,10S,13S,14R,17R)-13-methyl-17-[(3R)-5-oxooxolan-3-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-10-carbaldehyde is C[C@]12CC[C@H]3[C@@H](CCC4CCC=C[C@@]43C=O)[C@H]1CC[C@@H]2[C@@H]1COC(=O)C1.
What is the InChIKey of (8S,9S,10S,13S,14R,17R)-13-methyl-17-[(3R)-5-oxooxolan-3-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The InChIKey is JRJSEHSSOXFHGJ-WDMYDDAISA-N. The full InChI is InChI=1S/C23H32O3/c1-22-11-9-20-17(6-5-16-4-2-3-10-23(16,20)14-24)19(22)8-7-18(22)15-12-21(25)26-13-15/h3,10,14-20H,2,4-9,11-13H2,1H3/t15-,16?,17-,18+,19+,20-,22+,23+/m0/s1.
What are the key properties of (8S,9S,10S,13S,14R,17R)-13-methyl-17-[(3R)-5-oxooxolan-3-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-10-carbaldehyde?
(8S,9S,10S,13S,14R,17R)-13-methyl-17-[(3R)-5-oxooxolan-3-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 356.51 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14R,17R)-13-methyl-17-[(3R)-5-oxooxolan-3-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 88798354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).