(4aS,6aR,6aS,6bR,10R,11R,12aS,13S,14bR)-10,11,13-trihydroxy-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

C30H48O5 — CID 91518269

About (4aS,6aR,6aS,6bR,10R,11R,12aS,13S,14bR)-10,11,13-trihydroxy-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

(4aS,6aR,6aS,6bR,10R,11R,12aS,13S,14bR)-10,11,13-trihydroxy-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 91518269) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,10R,11R,12aS,13S,14bR)-10,11,13-trihydroxy-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: (4aS,6aR,6aS,6bR,10R,11R,12aS,13S,14bR)-10,11,13-trihydroxy-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: 91518269
• Molecular Formula: C30H48O5
• Molecular Weight: 488.71 g/mol
• Exact Mass: 488.35
• IUPAC Name: (4aS,6aR,6aS,6bR,10R,11R,12aS,13S,14bR)-10,11,13-trihydroxy-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)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C[C@H](O)[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)[C@H]2C1
• InChI: InChI=1S/C30H48O5/c1-25(2)10-12-30(24(34)35)13-11-28(6)17(18(30)15-25)14-19(31)22-27(5)16-20(32)23(33)26(3,4)21(27)8-9-29(22,28)7/h14,18-23,31-33H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21?,22-,23+,27+,28-,29-,30+/m1/s1
• InChIKey: MBVHCSLBCWTCCL-UAISXDOKSA-N
• XLogP: 5.18
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.71
LogP ≤ 5	5.18
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 (4aS,6aR,6aS,6bR,10R,11R,12aS,13S,14bR)-10,11,13-trihydroxy-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 (4aS,6aR,6aS,6bR,10R,11R,12aS,13S,14bR)-10,11,13-trihydroxy-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 91518269) is (4aS,6aR,6aS,6bR,10R,11R,12aS,13S,14bR)-10,11,13-trihydroxy-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 (4aS,6aR,6aS,6bR,10R,11R,12aS,13S,14bR)-10,11,13-trihydroxy-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 (4aS,6aR,6aS,6bR,10R,11R,12aS,13S,14bR)-10,11,13-trihydroxy-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)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C[C@H](O)[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)[C@H]2C1.

What is the InChIKey of (4aS,6aR,6aS,6bR,10R,11R,12aS,13S,14bR)-10,11,13-trihydroxy-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 MBVHCSLBCWTCCL-UAISXDOKSA-N. The full InChI is InChI=1S/C30H48O5/c1-25(2)10-12-30(24(34)35)13-11-28(6)17(18(30)15-25)14-19(31)22-27(5)16-20(32)23(33)26(3,4)21(27)8-9-29(22,28)7/h14,18-23,31-33H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21?,22-,23+,27+,28-,29-,30+/m1/s1.

What are the key properties of (4aS,6aR,6aS,6bR,10R,11R,12aS,13S,14bR)-10,11,13-trihydroxy-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?

(4aS,6aR,6aS,6bR,10R,11R,12aS,13S,14bR)-10,11,13-trihydroxy-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 488.71 g/mol, XLogP of 5.18, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aS,6bR,10R,11R,12aS,13S,14bR)-10,11,13-trihydroxy-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 91518269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).