(8S,9R,10S,13R)-13-methyl-2,3,4,5,9,10,11,12-octahydro-1H-cyclopenta[a]phenanthrene-8-carbaldehyde

C19H24O — CID 87696703

IUPAC(8S,9R,10S,13R)-13-methyl-2,3,4,5,9,10,11,12-octahydro-1H-cyclopenta[a]phenanthrene-8-carbaldehyde
SMILESC[C@@]12C=CC=C1[C@]1(C=O)C=CC3CCCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C19H24O/c1-18-10-4-7-17(18)19(13-20)12-8-14-5-2-3-6-15(14)16(19)9-11-18/h4,7-8,10,12-16H,2-3,5-6,9,11H2,1H3/t14?,15-,16+,18-,19-/m0/s1
InChIKeyDROVLBOBBWKRPU-LGOHOSHXSA-N
MW268.40 g/mol
LogP4.46
Rot. Bonds1

About (8S,9R,10S,13R)-13-methyl-2,3,4,5,9,10,11,12-octahydro-1H-cyclopenta[a]phenanthrene-8-carbaldehyde

(8S,9R,10S,13R)-13-methyl-2,3,4,5,9,10,11,12-octahydro-1H-cyclopenta[a]phenanthrene-8-carbaldehyde (PubChem CID 87696703) has the molecular formula C19H24O and a molecular weight of 268.40 g/mol. Its IUPAC name is (8S,9R,10S,13R)-13-methyl-2,3,4,5,9,10,11,12-octahydro-1H-cyclopenta[a]phenanthrene-8-carbaldehyde.

Molecular Properties

Compound Name(8S,9R,10S,13R)-13-methyl-2,3,4,5,9,10,11,12-octahydro-1H-cyclopenta[a]phenanthrene-8-carbaldehyde
PubChem CID87696703
Molecular FormulaC19H24O
Molecular Weight268.40 g/mol
Exact Mass268.18
IUPAC Name(8S,9R,10S,13R)-13-methyl-2,3,4,5,9,10,11,12-octahydro-1H-cyclopenta[a]phenanthrene-8-carbaldehyde
SMILESC[C@@]12C=CC=C1[C@]1(C=O)C=CC3CCCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C19H24O/c1-18-10-4-7-17(18)19(13-20)12-8-14-5-2-3-6-15(14)16(19)9-11-18/h4,7-8,10,12-16H,2-3,5-6,9,11H2,1H3/t14?,15-,16+,18-,19-/m0/s1
InChIKeyDROVLBOBBWKRPU-LGOHOSHXSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.46
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

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CID 91123416
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(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
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(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 91036860
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CID 10108075
(5R,8S,9S,10R,13S,14S)-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene;trifluoromethanesulfonic acid
CID 159146268
1-methyl-4-(2-methylcyclopropyl)cyclohex-2-en-1-ol
CID 123761074
(5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
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(8S,9R,10R,13S,14R)-13-methyl-9,10,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-8-carbaldehyde
CID 87696702
(1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde
CID 53465584

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R)-13-methyl-2,3,4,5,9,10,11,12-octahydro-1H-cyclopenta[a]phenanthrene-8-carbaldehyde?
The IUPAC name of (8S,9R,10S,13R)-13-methyl-2,3,4,5,9,10,11,12-octahydro-1H-cyclopenta[a]phenanthrene-8-carbaldehyde (CID 87696703) is (8S,9R,10S,13R)-13-methyl-2,3,4,5,9,10,11,12-octahydro-1H-cyclopenta[a]phenanthrene-8-carbaldehyde.
What is the SMILES notation for (8S,9R,10S,13R)-13-methyl-2,3,4,5,9,10,11,12-octahydro-1H-cyclopenta[a]phenanthrene-8-carbaldehyde?
The canonical SMILES for (8S,9R,10S,13R)-13-methyl-2,3,4,5,9,10,11,12-octahydro-1H-cyclopenta[a]phenanthrene-8-carbaldehyde is C[C@@]12C=CC=C1[C@]1(C=O)C=CC3CCCC[C@@H]3[C@H]1CC2.
What is the InChIKey of (8S,9R,10S,13R)-13-methyl-2,3,4,5,9,10,11,12-octahydro-1H-cyclopenta[a]phenanthrene-8-carbaldehyde?
The InChIKey is DROVLBOBBWKRPU-LGOHOSHXSA-N. The full InChI is InChI=1S/C19H24O/c1-18-10-4-7-17(18)19(13-20)12-8-14-5-2-3-6-15(14)16(19)9-11-18/h4,7-8,10,12-16H,2-3,5-6,9,11H2,1H3/t14?,15-,16+,18-,19-/m0/s1.
What are the key properties of (8S,9R,10S,13R)-13-methyl-2,3,4,5,9,10,11,12-octahydro-1H-cyclopenta[a]phenanthrene-8-carbaldehyde?
(8S,9R,10S,13R)-13-methyl-2,3,4,5,9,10,11,12-octahydro-1H-cyclopenta[a]phenanthrene-8-carbaldehyde has a molecular weight of 268.40 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R)-13-methyl-2,3,4,5,9,10,11,12-octahydro-1H-cyclopenta[a]phenanthrene-8-carbaldehyde is sourced from PubChem (CID 87696703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).