(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde

C20H28O — CID 174278409

IUPAC(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
SMILESC[C@]12CCC=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(C=O)CC[C@@H]12
InChIInChI=1S/C20H28O/c1-19-11-4-3-5-14(19)6-8-16-17-9-7-15(13-21)20(17,2)12-10-18(16)19/h3,5-6,13,15-18H,4,7-12H2,1-2H3/t15?,16-,17-,18-,19-,20+/m0/s1
InChIKeyYFZBHVFVQDGKPU-GEGGJGPDSA-N
MW284.44 g/mol
LogP4.93
Rot. Bonds1

About (8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde

(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde (PubChem CID 174278409) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
PubChem CID174278409
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
SMILESC[C@]12CCC=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(C=O)CC[C@@H]12
InChIInChI=1S/C20H28O/c1-19-11-4-3-5-14(19)6-8-16-17-9-7-15(13-21)20(17,2)12-10-18(16)19/h3,5-6,13,15-18H,4,7-12H2,1-2H3/t15?,16-,17-,18-,19-,20+/m0/s1
InChIKeyYFZBHVFVQDGKPU-GEGGJGPDSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

1-(10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 541030
(8S,9S,10R,13S,14S,17S)-10-methyl-1,2,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 141222017
(10R,13S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11076511
[(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 89060069
(3S,8S,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 174380225
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 67464302
10,13-dimethyl-17-[(E)-5-methylhex-2-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 6436445
(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 144551942
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 14283225
(8R,9S,10R,13S,14S)-10,13-dimethyl-16-methylidene-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one
CID 66886858
(8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 91395695
(NE)-N-[(8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 20845759

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde?
The IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde (CID 174278409) is (8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde.
What is the SMILES notation for (8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde?
The canonical SMILES for (8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde is C[C@]12CCC=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(C=O)CC[C@@H]12.
What is the InChIKey of (8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde?
The InChIKey is YFZBHVFVQDGKPU-GEGGJGPDSA-N. The full InChI is InChI=1S/C20H28O/c1-19-11-4-3-5-14(19)6-8-16-17-9-7-15(13-21)20(17,2)12-10-18(16)19/h3,5-6,13,15-18H,4,7-12H2,1-2H3/t15?,16-,17-,18-,19-,20+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde?
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde has a molecular weight of 284.44 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde is sourced from PubChem (CID 174278409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).