10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

C30H46O3 — CID 162908704

About 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 162908704) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 162908704
• Molecular Formula: C30H46O3
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34
• IUPAC Name: 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• SMILES: CC1C=CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C
• InChI: InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,10,15,18-19,21-24,31H,9,11-14,16-17H2,1-7H3,(H,32,33)
• InChIKey: JEPVPWBFBAWODD-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	6.87
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 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 162908704) is 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The canonical SMILES for 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is CC1C=CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C.

What is the InChIKey of 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is JEPVPWBFBAWODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,10,15,18-19,21-24,31H,9,11-14,16-17H2,1-7H3,(H,32,33).

What are the key properties of 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 454.70 g/mol, XLogP of 6.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 162908704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).