9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

C29H46O3 — CID 123193606

About 9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 123193606) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is 9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: 9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 123193606
• Molecular Formula: C29H46O3
• Molecular Weight: 442.68 g/mol
• Exact Mass: 442.34
• IUPAC Name: 9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C3CCC3C(C)(C)C(O)CCC43C)C12
• InChI: InChI=1S/C29H46O3/c1-17(2)18-11-14-29(25(31)32)16-15-27(5)19-9-10-22-26(3,4)23(30)12-13-28(22,6)20(19)7-8-21(27)24(18)29/h18-24,30H,1,7-16H2,2-6H3,(H,31,32)
• InChIKey: WCIMQPOTZUMZML-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.68
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of 9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid (CID 123193606) is 9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for 9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for 9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid is C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C3CCC3C(C)(C)C(O)CCC43C)C12.

What is the InChIKey of 9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is WCIMQPOTZUMZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O3/c1-17(2)18-11-14-29(25(31)32)16-15-27(5)19-9-10-22-26(3,4)23(30)12-13-28(22,6)20(19)7-8-21(27)24(18)29/h18-24,30H,1,7-16H2,2-6H3,(H,31,32).

What are the key properties of 9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?

9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 442.68 g/mol, XLogP of 6.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 123193606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).