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

C19H24O — CID 87696702

IUPAC(8S,9R,10R,13S,14R)-13-methyl-9,10,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-8-carbaldehyde
SMILESC[C@@]12CCC[C@H]1[C@]1(C=O)CC=C3C=CC=C[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/h2-3,5-6,8,13,15-17H,4,7,9-12H2,1H3/t15-,16+,17+,18-,19-/m0/s1
InChIKeyAULIPECSXJYAAX-JKEDJMADSA-N
MW268.40 g/mol
LogP4.46
Rot. Bonds1

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

(8S,9R,10R,13S,14R)-13-methyl-9,10,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-8-carbaldehyde (PubChem CID 87696702) has the molecular formula C19H24O and a molecular weight of 268.40 g/mol. Its IUPAC name is (8S,9R,10R,13S,14R)-13-methyl-9,10,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-8-carbaldehyde.

Molecular Properties

Compound Name(8S,9R,10R,13S,14R)-13-methyl-9,10,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-8-carbaldehyde
PubChem CID87696702
Molecular FormulaC19H24O
Molecular Weight268.40 g/mol
Exact Mass268.18
IUPAC Name(8S,9R,10R,13S,14R)-13-methyl-9,10,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-8-carbaldehyde
SMILESC[C@@]12CCC[C@H]1[C@]1(C=O)CC=C3C=CC=C[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/h2-3,5-6,8,13,15-17H,4,7,9-12H2,1H3/t15-,16+,17+,18-,19-/m0/s1
InChIKeyAULIPECSXJYAAX-JKEDJMADSA-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'}

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

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Related Compounds

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(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
[(8S,9S,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154112495
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10778605
(8R,9R,10R,13R,14R)-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124912176
(10R,13S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134212723
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54474054
(5S,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 102239951
(4aS,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 162890936
7a-methyl-1,2,3,3a,4,7-hexahydroinden-4-ol
CID 72993379
(3S,8S,9S,10R,13S,14S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54476050

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14R)-13-methyl-9,10,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-8-carbaldehyde?
The IUPAC name of (8S,9R,10R,13S,14R)-13-methyl-9,10,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-8-carbaldehyde (CID 87696702) is (8S,9R,10R,13S,14R)-13-methyl-9,10,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-8-carbaldehyde.
What is the SMILES notation for (8S,9R,10R,13S,14R)-13-methyl-9,10,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-8-carbaldehyde?
The canonical SMILES for (8S,9R,10R,13S,14R)-13-methyl-9,10,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-8-carbaldehyde is C[C@@]12CCC[C@H]1[C@]1(C=O)CC=C3C=CC=C[C@@H]3[C@H]1CC2.
What is the InChIKey of (8S,9R,10R,13S,14R)-13-methyl-9,10,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-8-carbaldehyde?
The InChIKey is AULIPECSXJYAAX-JKEDJMADSA-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/h2-3,5-6,8,13,15-17H,4,7,9-12H2,1H3/t15-,16+,17+,18-,19-/m0/s1.
What are the key properties of (8S,9R,10R,13S,14R)-13-methyl-9,10,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-8-carbaldehyde?
(8S,9R,10R,13S,14R)-13-methyl-9,10,11,12,14,15,16,17-octahydro-7H-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,10R,13S,14R)-13-methyl-9,10,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-8-carbaldehyde is sourced from PubChem (CID 87696702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).