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

C30H46O7 — CID 172883519

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

(2R,3R,4R,6aR,6bR,8aS,11R,12R,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid (PubChem CID 172883519) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is (2R,3R,4R,6aR,6bR,8aS,11R,12R,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,6aR,6bR,8aS,11R,12R,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
• PubChem CID: 172883519
• Molecular Formula: C30H46O7
• Molecular Weight: 518.69 g/mol
• Exact Mass: 518.32
• IUPAC Name: (2R,3R,4R,6aR,6bR,8aS,11R,12R,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
• SMILES: C[C@@H]1CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2[C@]1(C)O
• InChI: InChI=1S/C30H46O7/c1-16-9-12-30(24(35)36)14-13-26(3)17(21(30)29(16,6)37)7-8-19-25(2)15-18(31)22(32)28(5,23(33)34)20(25)10-11-27(19,26)4/h7,16,18-22,31-32,37H,8-15H2,1-6H3,(H,33,34)(H,35,36)/t16-,18-,19?,20?,21?,22+,25-,26+,27-,28-,29-,30+/m1/s1
• InChIKey: FYGSMJAMPMZYFS-PYRUSQJVSA-N
• XLogP: 4.24
• TPSA: 135.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.69
LogP ≤ 5	4.24
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 (2R,3R,4R,6aR,6bR,8aS,11R,12R,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid?

The IUPAC name of (2R,3R,4R,6aR,6bR,8aS,11R,12R,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid (CID 172883519) is (2R,3R,4R,6aR,6bR,8aS,11R,12R,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid.

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

The canonical SMILES for (2R,3R,4R,6aR,6bR,8aS,11R,12R,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid is C[C@@H]1CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2[C@]1(C)O.

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

The InChIKey is FYGSMJAMPMZYFS-PYRUSQJVSA-N. The full InChI is InChI=1S/C30H46O7/c1-16-9-12-30(24(35)36)14-13-26(3)17(21(30)29(16,6)37)7-8-19-25(2)15-18(31)22(32)28(5,23(33)34)20(25)10-11-27(19,26)4/h7,16,18-22,31-32,37H,8-15H2,1-6H3,(H,33,34)(H,35,36)/t16-,18-,19?,20?,21?,22+,25-,26+,27-,28-,29-,30+/m1/s1.

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

(2R,3R,4R,6aR,6bR,8aS,11R,12R,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid has a molecular weight of 518.69 g/mol, XLogP of 4.24, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,6aR,6bR,8aS,11R,12R,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid is sourced from PubChem (CID 172883519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).