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

C32H52O5 — CID 163113938

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

10-hydroxy-11-(2-hydroxyethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 163113938) has the molecular formula C32H52O5 and a molecular weight of 516.76 g/mol. Its IUPAC name is 10-hydroxy-11-(2-hydroxyethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 10-hydroxy-11-(2-hydroxyethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 163113938
• Molecular Formula: C32H52O5
• Molecular Weight: 516.76 g/mol
• Exact Mass: 516.38
• IUPAC Name: 10-hydroxy-11-(2-hydroxyethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(OCCO)C(O)C(C)(C)C5CCC43C)C2C1
• InChI: InChI=1S/C32H52O5/c1-27(2)12-14-32(26(35)36)15-13-30(6)20(21(32)18-27)8-9-24-29(5)19-22(37-17-16-33)25(34)28(3,4)23(29)10-11-31(24,30)7/h8,21-25,33-34H,9-19H2,1-7H3,(H,35,36)
• InChIKey: UGWNQYZYJNZARC-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.76
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 10-hydroxy-11-(2-hydroxyethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 163113938) is 10-hydroxy-11-(2-hydroxyethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

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

The canonical SMILES for 10-hydroxy-11-(2-hydroxyethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(OCCO)C(O)C(C)(C)C5CCC43C)C2C1.

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

The InChIKey is UGWNQYZYJNZARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O5/c1-27(2)12-14-32(26(35)36)15-13-30(6)20(21(32)18-27)8-9-24-29(5)19-22(37-17-16-33)25(34)28(3,4)23(29)10-11-31(24,30)7/h8,21-25,33-34H,9-19H2,1-7H3,(H,35,36).

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

10-hydroxy-11-(2-hydroxyethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 516.76 g/mol, XLogP of 6.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-hydroxy-11-(2-hydroxyethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 163113938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).