1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C30H48O6 — CID 162975922

About 1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 162975922) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is 1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 162975922
• Molecular Formula: C30H48O6
• Molecular Weight: 504.71 g/mol
• Exact Mass: 504.35
• IUPAC Name: 1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1CCC2(C(=O)O)CCC3(C)C(=CC(O)C4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1(C)O
• InChI: InChI=1S/C30H48O6/c1-16-8-11-30(24(34)35)13-12-27(5)17(21(30)29(16,7)36)14-18(31)22-26(4)15-19(32)23(33)25(2,3)20(26)9-10-28(22,27)6/h14,16,18-23,31-33,36H,8-13,15H2,1-7H3,(H,34,35)
• InChIKey: CTDCUSBLTVYJJM-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 118.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.71
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of 1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 162975922) is 1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for 1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for 1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1CCC2(C(=O)O)CCC3(C)C(=CC(O)C4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1(C)O.

What is the InChIKey of 1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is CTDCUSBLTVYJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O6/c1-16-8-11-30(24(34)35)13-12-27(5)17(21(30)29(16,7)36)14-18(31)22-26(4)15-19(32)23(33)25(2,3)20(26)9-10-28(22,27)6/h14,16,18-23,31-33,36H,8-13,15H2,1-7H3,(H,34,35).

What are the key properties of 1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 504.71 g/mol, XLogP of 4.15, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 162975922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).