3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

C25H42O2 — CID 144553370

IUPAC3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
SMILESCCCC1(C)C(C(C)O)CCC2(C)C3CCC4(C=O)CCCC4C3CCC12
InChIInChI=1S/C25H42O2/c1-5-12-23(3)19(17(2)27)10-14-24(4)20-11-15-25(16-26)13-6-7-21(25)18(20)8-9-22(23)24/h16-22,27H,5-15H2,1-4H3
InChIKeyDFPCEJUGXKTNMA-UHFFFAOYSA-N
MW374.61 g/mol
LogP6.01
Rot. Bonds4

About 3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde (PubChem CID 144553370) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
PubChem CID144553370
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
SMILESCCCC1(C)C(C(C)O)CCC2(C)C3CCC4(C=O)CCCC4C3CCC12
InChIInChI=1S/C25H42O2/c1-5-12-23(3)19(17(2)27)10-14-24(4)20-11-15-25(16-26)13-6-7-21(25)18(20)8-9-22(23)24/h16-22,27H,5-15H2,1-4H3
InChIKeyDFPCEJUGXKTNMA-UHFFFAOYSA-N
XLogP6.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde with MolForge

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Related Compounds

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CID 143591346
5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne
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CID 145477782
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CID 89312768
1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 22213858
1-(13-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 171642602
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CID 164613753
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1-(6-ethyl-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)ethanol
CID 155751356

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde?
The IUPAC name of 3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde (CID 144553370) is 3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde.
What is the SMILES notation for 3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde?
The canonical SMILES for 3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde is CCCC1(C)C(C(C)O)CCC2(C)C3CCC4(C=O)CCCC4C3CCC12.
What is the InChIKey of 3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde?
The InChIKey is DFPCEJUGXKTNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-5-12-23(3)19(17(2)27)10-14-24(4)20-11-15-25(16-26)13-6-7-21(25)18(20)8-9-22(23)24/h16-22,27H,5-15H2,1-4H3.
What are the key properties of 3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde?
3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde has a molecular weight of 374.61 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde is sourced from PubChem (CID 144553370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).