(7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

C21H30O3 — CID 88794413

IUPAC(7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILESC[C@@H]1C=C2CC(=O)CC[C@]2(C=O)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
InChIInChI=1S/C21H30O3/c1-13-10-14-11-15(23)4-9-21(14,12-22)17-5-7-19(2)16(18(13)17)6-8-20(19,3)24/h10,12-13,16-18,24H,4-9,11H2,1-3H3/t13-,16+,17+,18+,19+,20+,21-/m1/s1
InChIKeyAXPMNTGEQKKZGE-GWXLLEQUSA-N
MW330.47 g/mol
LogP3.69
Rot. Bonds1

About (7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

(7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 88794413) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

Compound Name(7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID88794413
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILESC[C@@H]1C=C2CC(=O)CC[C@]2(C=O)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
InChIInChI=1S/C21H30O3/c1-13-10-14-11-15(23)4-9-21(14,12-22)17-5-7-19(2)16(18(13)17)6-8-20(19,3)24/h10,12-13,16-18,24H,4-9,11H2,1-3H3/t13-,16+,17+,18+,19+,20+,21-/m1/s1
InChIKeyAXPMNTGEQKKZGE-GWXLLEQUSA-N
XLogP3.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde with MolForge

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Related Compounds

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CID 163723032
(5R,7S,8R,9S,10S,13S,14S,17R)-17-hydroxy-7,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
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(5S,8S,9S,10R,13S,14S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 88801569
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CID 24944350
(8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101227392
(5R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-dione
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CID 126500825
(8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
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(9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
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(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57319911

Frequently Asked Questions

What is the IUPAC name of (7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The IUPAC name of (7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (CID 88794413) is (7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.
What is the SMILES notation for (7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The canonical SMILES for (7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is C[C@@H]1C=C2CC(=O)CC[C@]2(C=O)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12.
What is the InChIKey of (7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The InChIKey is AXPMNTGEQKKZGE-GWXLLEQUSA-N. The full InChI is InChI=1S/C21H30O3/c1-13-10-14-11-15(23)4-9-21(14,12-22)17-5-7-19(2)16(18(13)17)6-8-20(19,3)24/h10,12-13,16-18,24H,4-9,11H2,1-3H3/t13-,16+,17+,18+,19+,20+,21-/m1/s1.
What are the key properties of (7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
(7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 330.47 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 88794413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).