2-(3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid

C29H42O3 — CID 130300297

IUPAC2-(3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1(CO)CCC=CC1C1CCC2C(CCC3C2CCC2C4CC=CC4CCC23)C1
InChIInChI=1S/C29H42O3/c30-17-29(28(31)32)15-2-1-6-27(29)20-9-10-22-19(16-20)8-12-26-24(22)14-13-23-21-5-3-4-18(21)7-11-25(23)26/h1,3-4,6,18-27,30H,2,5,7-17H2,(H,31,32)
InChIKeyYAXIWJLLPDOEPA-UHFFFAOYSA-N
MW438.65 g/mol
LogP6.09
Rot. Bonds3

About 2-(3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid

2-(3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 130300297) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is 2-(3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-(3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID130300297
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Name2-(3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1(CO)CCC=CC1C1CCC2C(CCC3C2CCC2C4CC=CC4CCC23)C1
InChIInChI=1S/C29H42O3/c30-17-29(28(31)32)15-2-1-6-27(29)20-9-10-22-19(16-20)8-12-26-24(22)14-13-23-21-5-3-4-18(21)7-11-25(23)26/h1,3-4,6,18-27,30H,2,5,7-17H2,(H,31,32)
InChIKeyYAXIWJLLPDOEPA-UHFFFAOYSA-N
XLogP6.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2-(3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid (CID 130300297) is 2-(3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2-(3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2-(3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1(CO)CCC=CC1C1CCC2C(CCC3C2CCC2C4CC=CC4CCC23)C1.
What is the InChIKey of 2-(3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is YAXIWJLLPDOEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3/c30-17-29(28(31)32)15-2-1-6-27(29)20-9-10-22-19(16-20)8-12-26-24(22)14-13-23-21-5-3-4-18(21)7-11-25(23)26/h1,3-4,6,18-27,30H,2,5,7-17H2,(H,31,32).
What are the key properties of 2-(3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid?
2-(3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 438.65 g/mol, XLogP of 6.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)-1-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 130300297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).