(4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-propanoyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C33H52O4 — CID 46882894

About (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-propanoyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-propanoyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 46882894) has the molecular formula C33H52O4 and a molecular weight of 512.78 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-propanoyloxy-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,8aS,11S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-propanoyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 46882894
• Molecular Formula: C33H52O4
• Molecular Weight: 512.78 g/mol
• Exact Mass: 512.39
• IUPAC Name: (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-propanoyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CCC(=O)O[C@H]1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)C1
• InChI: InChI=1S/C33H52O4/c1-9-26(34)37-21-18-29(4,5)24-12-13-32(8)25(30(24,6)19-21)11-10-22-23-20-28(2,3)14-16-33(23,27(35)36)17-15-31(22,32)7/h10,21,23-25H,9,11-20H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,30-,31+,32+,33-/m0/s1
• InChIKey: XXRVGHCVSNPWSY-NMERAVNKSA-N
• XLogP: 8.19
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.78
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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,8aS,11S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-propanoyloxy-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,8aS,11S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-propanoyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 46882894) is (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-propanoyloxy-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,8aS,11S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-propanoyloxy-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,8aS,11S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-propanoyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CCC(=O)O[C@H]1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)C1.

What is the InChIKey of (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-propanoyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is XXRVGHCVSNPWSY-NMERAVNKSA-N. The full InChI is InChI=1S/C33H52O4/c1-9-26(34)37-21-18-29(4,5)24-12-13-32(8)25(30(24,6)19-21)11-10-22-23-20-28(2,3)14-16-33(23,27(35)36)17-15-31(22,32)7/h10,21,23-25H,9,11-20H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,30-,31+,32+,33-/m0/s1.

What are the key properties of (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-propanoyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

(4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-propanoyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 512.78 g/mol, XLogP of 8.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-propanoyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 46882894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).