(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

C19H26O — CID 141222017

IUPAC(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
SMILESC[C@]12CCC=CC1=CC[C@H]1[C@@H]3CC[C@H](C=O)[C@H]3CC[C@@H]12
InChIInChI=1S/C19H26O/c1-19-11-3-2-4-14(19)6-8-17-16-7-5-13(12-20)15(16)9-10-18(17)19/h2,4,6,12-13,15-18H,3,5,7-11H2,1H3/t13-,15-,16-,17+,18+,19+/m1/s1
InChIKeyPEWZRFMYSYOVHJ-IGERKEGBSA-N
MW270.42 g/mol
LogP4.54
Rot. Bonds1

About (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

(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 (PubChem CID 141222017) has the molecular formula C19H26O and a molecular weight of 270.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID141222017
Molecular FormulaC19H26O
Molecular Weight270.42 g/mol
Exact Mass270.20
IUPAC Name(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
SMILESC[C@]12CCC=CC1=CC[C@H]1[C@@H]3CC[C@H](C=O)[C@H]3CC[C@@H]12
InChIInChI=1S/C19H26O/c1-19-11-3-2-4-14(19)6-8-17-16-7-5-13(12-20)15(16)9-10-18(17)19/h2,4,6,12-13,15-18H,3,5,7-11H2,1H3/t13-,15-,16-,17+,18+,19+/m1/s1
InChIKeyPEWZRFMYSYOVHJ-IGERKEGBSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.54
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,17S)-10-methyl-1,2,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde with MolForge

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Related Compounds

(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
(10R,13S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11076511
(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
1-(10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 541030
(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
[(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
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
(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
(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
(8R,9S,10R,13S,14S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
CID 151296985
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidin-1-ium]
CID 11876121

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC=CC1=CC[C@H]1[C@@H]3CC[C@H](C=O)[C@H]3CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is PEWZRFMYSYOVHJ-IGERKEGBSA-N. The full InChI is InChI=1S/C19H26O/c1-19-11-3-2-4-14(19)6-8-17-16-7-5-13(12-20)15(16)9-10-18(17)19/h2,4,6,12-13,15-18H,3,5,7-11H2,1H3/t13-,15-,16-,17+,18+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 270.42 g/mol, XLogP of 4.54, 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,17S)-10-methyl-1,2,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde is sourced from PubChem (CID 141222017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).