(3R,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11-carbaldehyde

C20H30O3 — CID 174543404

IUPAC(3R,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11-carbaldehyde
SMILESC[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(C=O)C[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H30O3/c1-19-8-7-14(22)9-13(19)3-4-15-16-5-6-17(23)20(16,2)10-12(11-21)18(15)19/h11-16,18,22H,3-10H2,1-2H3/t12?,13-,14+,15-,16-,18-,19-,20-/m0/s1
InChIKeyXEHINJNTQCRGBX-MNJOUNRESA-N
MW318.46 g/mol
LogP3.38
Rot. Bonds1

About (3R,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11-carbaldehyde

(3R,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11-carbaldehyde (PubChem CID 174543404) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3R,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11-carbaldehyde.

Molecular Properties

Compound Name(3R,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11-carbaldehyde
PubChem CID174543404
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3R,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11-carbaldehyde
SMILESC[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(C=O)C[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H30O3/c1-19-8-7-14(22)9-13(19)3-4-15-16-5-6-17(23)20(16,2)10-12(11-21)18(15)19/h11-16,18,22H,3-10H2,1-2H3/t12?,13-,14+,15-,16-,18-,19-,20-/m0/s1
InChIKeyXEHINJNTQCRGBX-MNJOUNRESA-N
XLogP3.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11-carbaldehyde with MolForge

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Related Compounds

(3S,5S,8S,9R,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 162878639
(3R,5R,8S,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 50990353
(3S,8S,9S,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 69202166
(3R,5S,8R,9R,10R,11R,13S,14R)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125035426
(3R,5R,8S,9R,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 162878640
(3S,5S,8S,9S,10S,11R,13S,14S)-11-chloro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 67647888
(3R,5R,8S,9S,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(3R,5R,8S,9S,10S,11S,13S,14S)-11-hydroxy-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane
CID 160798518
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11-carbaldehyde?
The IUPAC name of (3R,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11-carbaldehyde (CID 174543404) is (3R,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11-carbaldehyde.
What is the SMILES notation for (3R,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11-carbaldehyde?
The canonical SMILES for (3R,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11-carbaldehyde is C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(C=O)C[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3R,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11-carbaldehyde?
The InChIKey is XEHINJNTQCRGBX-MNJOUNRESA-N. The full InChI is InChI=1S/C20H30O3/c1-19-8-7-14(22)9-13(19)3-4-15-16-5-6-17(23)20(16,2)10-12(11-21)18(15)19/h11-16,18,22H,3-10H2,1-2H3/t12?,13-,14+,15-,16-,18-,19-,20-/m0/s1.
What are the key properties of (3R,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11-carbaldehyde?
(3R,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11-carbaldehyde has a molecular weight of 318.46 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11-carbaldehyde is sourced from PubChem (CID 174543404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).