(8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde

C20H28O — CID 174882868

IUPAC(8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
SMILESC[C@]12CCC(C=O)C=C1CC[C@@H]1C2=CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C20H28O/c1-19-9-3-4-17(19)16-6-5-15-12-14(13-21)7-11-20(15,2)18(16)8-10-19/h8,12-14,16-17H,3-7,9-11H2,1-2H3/t14?,16-,17-,19-,20-/m0/s1
InChIKeyWZLSFRMIMFFNPM-RWLCCHIUSA-N
MW284.44 g/mol
LogP5.07
Rot. Bonds1

About (8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde

(8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde (PubChem CID 174882868) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde.

Molecular Properties

Compound Name(8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
PubChem CID174882868
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
SMILESC[C@]12CCC(C=O)C=C1CC[C@@H]1C2=CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C20H28O/c1-19-9-3-4-17(19)16-6-5-15-12-14(13-21)7-11-20(15,2)18(16)8-10-19/h8,12-14,16-17H,3-7,9-11H2,1-2H3/t14?,16-,17-,19-,20-/m0/s1
InChIKeyWZLSFRMIMFFNPM-RWLCCHIUSA-N
XLogP5.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 23599707
(3S,7S,8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 141086710
(3S,8S,10S,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 102243261
(8S,10S,13S,14S)-13-methyl-2,6,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 140967309
[(3R,5S,8R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125028275
(10S,13S,16Z,17S)-16-ethylidene-17-(2-hydroxyacetyl)-10,13,17-trimethyl-1,2,6,7,8,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 138605444
6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione
CID 628404
2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 155196092
(8S,10S,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 10990545
(14S,17R)-17-hydroxy-17-(1-hydroxyethenyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026681
(8S,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125034741
(8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18607933

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde?
The IUPAC name of (8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde (CID 174882868) is (8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde.
What is the SMILES notation for (8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde?
The canonical SMILES for (8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde is C[C@]12CCC(C=O)C=C1CC[C@@H]1C2=CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde?
The InChIKey is WZLSFRMIMFFNPM-RWLCCHIUSA-N. The full InChI is InChI=1S/C20H28O/c1-19-9-3-4-17(19)16-6-5-15-12-14(13-21)7-11-20(15,2)18(16)8-10-19/h8,12-14,16-17H,3-7,9-11H2,1-2H3/t14?,16-,17-,19-,20-/m0/s1.
What are the key properties of (8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde?
(8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde has a molecular weight of 284.44 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde is sourced from PubChem (CID 174882868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).