cyclopropyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C33H52O3 — CID 56676897

About cyclopropyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

cyclopropyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 56676897) has the molecular formula C33H52O3 and a molecular weight of 496.78 g/mol. Its IUPAC name is cyclopropyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: cyclopropyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 56676897
• Molecular Formula: C33H52O3
• Molecular Weight: 496.78 g/mol
• Exact Mass: 496.39
• IUPAC Name: cyclopropyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1(C)CC[C@]2(C(=O)OC3CC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C33H52O3/c1-28(2)14-16-33(27(35)36-22-8-9-22)17-15-31(6)23(24(33)20-28)10-11-26-30(5)19-21(34)18-29(3,4)25(30)12-13-32(26,31)7/h10,21-22,24-26,34H,8-9,11-20H2,1-7H3/t21-,24+,25+,26-,30+,31-,32-,33+/m1/s1
• InChIKey: DWVZCUMIPFCHEI-YACVFLGRSA-N
• XLogP: 7.85
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.78
LogP ≤ 5	7.85
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 cyclopropyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of cyclopropyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 56676897) is cyclopropyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for cyclopropyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for cyclopropyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1(C)CC[C@]2(C(=O)OC3CC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

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

The InChIKey is DWVZCUMIPFCHEI-YACVFLGRSA-N. The full InChI is InChI=1S/C33H52O3/c1-28(2)14-16-33(27(35)36-22-8-9-22)17-15-31(6)23(24(33)20-28)10-11-26-30(5)19-21(34)18-29(3,4)25(30)12-13-32(26,31)7/h10,21-22,24-26,34H,8-9,11-20H2,1-7H3/t21-,24+,25+,26-,30+,31-,32-,33+/m1/s1.

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

cyclopropyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 496.78 g/mol, XLogP of 7.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 56676897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).