(4R)-12-hydroxy-2,3-dimethoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

C32H50O7 — CID 147451692

About (4R)-12-hydroxy-2,3-dimethoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

(4R)-12-hydroxy-2,3-dimethoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid (PubChem CID 147451692) has the molecular formula C32H50O7 and a molecular weight of 546.75 g/mol. Its IUPAC name is (4R)-12-hydroxy-2,3-dimethoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid.

Molecular Properties

• Compound Name: (4R)-12-hydroxy-2,3-dimethoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
• PubChem CID: 147451692
• Molecular Formula: C32H50O7
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.36
• IUPAC Name: (4R)-12-hydroxy-2,3-dimethoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
• SMILES: COC1CC2(C)C3CC=C4C5C(O)C(C)(C)CCC5(C(=O)O)CCC4(C)C3(C)CCC2[C@@](C)(C(=O)O)C1OC
• InChI: InChI=1S/C32H50O7/c1-27(2)13-15-32(26(36)37)16-14-29(4)18(22(32)23(27)33)9-10-20-28(3)17-19(38-7)24(39-8)31(6,25(34)35)21(28)11-12-30(20,29)5/h9,19-24,33H,10-17H2,1-8H3,(H,34,35)(H,36,37)/t19?,20?,21?,22?,23?,24?,28?,29?,30?,31-,32?/m1/s1
• InChIKey: PCLSVASLEGHMAV-MNXLZZAISA-N
• XLogP: 5.55
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
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 (4R)-12-hydroxy-2,3-dimethoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid?

The IUPAC name of (4R)-12-hydroxy-2,3-dimethoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid (CID 147451692) is (4R)-12-hydroxy-2,3-dimethoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid.

What is the SMILES notation for (4R)-12-hydroxy-2,3-dimethoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid?

The canonical SMILES for (4R)-12-hydroxy-2,3-dimethoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid is COC1CC2(C)C3CC=C4C5C(O)C(C)(C)CCC5(C(=O)O)CCC4(C)C3(C)CCC2[C@@](C)(C(=O)O)C1OC.

What is the InChIKey of (4R)-12-hydroxy-2,3-dimethoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid?

The InChIKey is PCLSVASLEGHMAV-MNXLZZAISA-N. The full InChI is InChI=1S/C32H50O7/c1-27(2)13-15-32(26(36)37)16-14-29(4)18(22(32)23(27)33)9-10-20-28(3)17-19(38-7)24(39-8)31(6,25(34)35)21(28)11-12-30(20,29)5/h9,19-24,33H,10-17H2,1-8H3,(H,34,35)(H,36,37)/t19?,20?,21?,22?,23?,24?,28?,29?,30?,31-,32?/m1/s1.

What are the key properties of (4R)-12-hydroxy-2,3-dimethoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid?

(4R)-12-hydroxy-2,3-dimethoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid has a molecular weight of 546.75 g/mol, XLogP of 5.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-12-hydroxy-2,3-dimethoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid is sourced from PubChem (CID 147451692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).