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

C22H30O3 — CID 57198410

IUPAC(8S,9S,10R,13R,14S,17S)-17-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carbaldehyde
SMILESCC[C@H]1CC[C@H]2[C@@H]3C(O)CC4=CC(=O)C=C(C=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H30O3/c1-4-13-5-6-17-20-18(7-8-21(13,17)2)22(3)14(11-19(20)25)9-16(24)10-15(22)12-23/h9-10,12-13,17-20,25H,4-8,11H2,1-3H3/t13-,17-,18-,19?,20-,21+,22+/m0/s1
InChIKeyFFKNCDCEKVVUAH-DISCHBQUSA-N
MW342.48 g/mol
LogP3.86
Rot. Bonds2

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

(8S,9S,10R,13R,14S,17S)-17-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carbaldehyde (PubChem CID 57198410) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17S)-17-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carbaldehyde.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17S)-17-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carbaldehyde
PubChem CID57198410
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(8S,9S,10R,13R,14S,17S)-17-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carbaldehyde
SMILESCC[C@H]1CC[C@H]2[C@@H]3C(O)CC4=CC(=O)C=C(C=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H30O3/c1-4-13-5-6-17-20-18(7-8-21(13,17)2)22(3)14(11-19(20)25)9-16(24)10-15(22)12-23/h9-10,12-13,17-20,25H,4-8,11H2,1-3H3/t13-,17-,18-,19?,20-,21+,22+/m0/s1
InChIKeyFFKNCDCEKVVUAH-DISCHBQUSA-N
XLogP3.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(7S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 172841374
(1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol
CID 86748218
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carboxylic acid
CID 123846251
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613
(2S)-2-[(7R,8S,9S,10R,13S,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 15485230
(8S,9S,10R,13R,14S,17R)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 154411566
(8S,9S,10R,13R,14S,17S)-17-ethyl-1,2,2-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90730383
(3R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 154299677
(2S)-2-[(7R,8S,9S,10R,13S,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 87708869
(2S)-2-[(7S,8S,9S,10R,13S,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 176936754
17-ethyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20713714
(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
CID 174741503

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17S)-17-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carbaldehyde?
The IUPAC name of (8S,9S,10R,13R,14S,17S)-17-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carbaldehyde (CID 57198410) is (8S,9S,10R,13R,14S,17S)-17-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carbaldehyde.
What is the SMILES notation for (8S,9S,10R,13R,14S,17S)-17-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carbaldehyde?
The canonical SMILES for (8S,9S,10R,13R,14S,17S)-17-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carbaldehyde is CC[C@H]1CC[C@H]2[C@@H]3C(O)CC4=CC(=O)C=C(C=O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17S)-17-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carbaldehyde?
The InChIKey is FFKNCDCEKVVUAH-DISCHBQUSA-N. The full InChI is InChI=1S/C22H30O3/c1-4-13-5-6-17-20-18(7-8-21(13,17)2)22(3)14(11-19(20)25)9-16(24)10-15(22)12-23/h9-10,12-13,17-20,25H,4-8,11H2,1-3H3/t13-,17-,18-,19?,20-,21+,22+/m0/s1.
What are the key properties of (8S,9S,10R,13R,14S,17S)-17-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carbaldehyde?
(8S,9S,10R,13R,14S,17S)-17-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carbaldehyde has a molecular weight of 342.48 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17S)-17-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carbaldehyde is sourced from PubChem (CID 57198410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).