1-ethenyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C29H46O3 — CID 123162057

About 1-ethenyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

1-ethenyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 123162057) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is 1-ethenyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: 1-ethenyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 123162057
• Molecular Formula: C29H46O3
• Molecular Weight: 442.68 g/mol
• Exact Mass: 442.34
• IUPAC Name: 1-ethenyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: C=CC1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C29H46O3/c1-7-18-10-15-29(24(31)32)17-16-27(5)19(23(18)29)8-9-21-26(4)13-12-22(30)25(2,3)20(26)11-14-28(21,27)6/h7,18-23,30H,1,8-17H2,2-6H3,(H,31,32)
• InChIKey: NZNHUHDUTSVFMO-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 1-ethenyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of 1-ethenyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 123162057) is 1-ethenyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for 1-ethenyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for 1-ethenyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=CC1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 1-ethenyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is NZNHUHDUTSVFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O3/c1-7-18-10-15-29(24(31)32)17-16-27(5)19(23(18)29)8-9-21-26(4)13-12-22(30)25(2,3)20(26)11-14-28(21,27)6/h7,18-23,30H,1,8-17H2,2-6H3,(H,31,32).

What are the key properties of 1-ethenyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

1-ethenyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[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 1-ethenyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 123162057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).