(4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde

C28H48O — CID 102381504

IUPAC(4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C=O)CCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48O/c1-19(2)8-6-9-20(3)23-13-14-25-22-11-12-24-21(18-29)10-7-16-27(24,4)26(22)15-17-28(23,25)5/h18-26H,6-17H2,1-5H3/t20-,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1
InChIKeyZEAZRVAZBDREII-NOXWQOTRSA-N
MW400.69 g/mol
LogP7.92
Rot. Bonds6

About (4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde

(4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde (PubChem CID 102381504) has the molecular formula C28H48O and a molecular weight of 400.69 g/mol. Its IUPAC name is (4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
PubChem CID102381504
Molecular FormulaC28H48O
Molecular Weight400.69 g/mol
Exact Mass400.37
IUPAC Name(4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C=O)CCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48O/c1-19(2)8-6-9-20(3)23-13-14-25-22-11-12-24-21(18-29)10-7-16-27(24,4)26(22)15-17-28(23,25)5/h18-26H,6-17H2,1-5H3/t20-,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1
InChIKeyZEAZRVAZBDREII-NOXWQOTRSA-N
XLogP7.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde with MolForge

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Related Compounds

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(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
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(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
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(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
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2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
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(4R,5R)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
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(4R,5R,8S,9S,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
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(4R,5R,8S,9R,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
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CID 45044284

Frequently Asked Questions

What is the IUPAC name of (4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde?
The IUPAC name of (4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde (CID 102381504) is (4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde.
What is the SMILES notation for (4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde?
The canonical SMILES for (4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C=O)CCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde?
The InChIKey is ZEAZRVAZBDREII-NOXWQOTRSA-N. The full InChI is InChI=1S/C28H48O/c1-19(2)8-6-9-20(3)23-13-14-25-22-11-12-24-21(18-29)10-7-16-27(24,4)26(22)15-17-28(23,25)5/h18-26H,6-17H2,1-5H3/t20-,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1.
What are the key properties of (4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde?
(4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde has a molecular weight of 400.69 g/mol, XLogP of 7.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde is sourced from PubChem (CID 102381504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).