(3S,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

C30H46O6 — CID 90769682

About (3S,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

(3S,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid (PubChem CID 90769682) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is (3S,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid.

Molecular Properties

• Compound Name: (3S,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
• PubChem CID: 90769682
• Molecular Formula: C30H46O6
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.33
• IUPAC Name: (3S,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
• SMILES: CC1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C(=O)O)C5CC[C@]43C)[C@H]2C1
• InChI: InChI=1S/C30H46O6/c1-25(17-31)12-14-30(24(35)36)15-13-27(3)18(19(30)16-25)6-7-20-26(2)10-9-22(32)29(5,23(33)34)21(26)8-11-28(20,27)4/h6,19-22,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36)/t19-,20-,21?,22+,25?,26-,27-,28-,29?,30+/m1/s1
• InChIKey: DONPTFNDUAGNOP-FOPPSMGMSA-N
• XLogP: 5.27
• TPSA: 115.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
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 (3S,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid?

The IUPAC name of (3S,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid (CID 90769682) is (3S,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-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 (3S,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid?

The canonical SMILES for (3S,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid is CC1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C(=O)O)C5CC[C@]43C)[C@H]2C1.

What is the InChIKey of (3S,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid?

The InChIKey is DONPTFNDUAGNOP-FOPPSMGMSA-N. The full InChI is InChI=1S/C30H46O6/c1-25(17-31)12-14-30(24(35)36)15-13-27(3)18(19(30)16-25)6-7-20-26(2)10-9-22(32)29(5,23(33)34)21(26)8-11-28(20,27)4/h6,19-22,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36)/t19-,20-,21?,22+,25?,26-,27-,28-,29?,30+/m1/s1.

What are the key properties of (3S,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid?

(3S,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid has a molecular weight of 502.69 g/mol, XLogP of 5.27, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid is sourced from PubChem (CID 90769682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).