benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-10-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

C43H68O4Si — CID 25156607

About benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-10-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

benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-10-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 25156607) has the molecular formula C43H68O4Si and a molecular weight of 677.10 g/mol. Its IUPAC name is benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-10-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: benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-10-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: 25156607
• Molecular Formula: C43H68O4Si
• Molecular Weight: 677.10 g/mol
• Exact Mass: 676.49
• IUPAC Name: benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-10-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)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C43H68O4Si/c1-37(2,3)48(11,12)47-32-27-40(8)33(39(6,7)35(32)44)20-21-42(10)34(40)19-18-30-31-26-38(4,5)22-24-43(31,25-23-41(30,42)9)36(45)46-28-29-16-14-13-15-17-29/h13-18,31-35,44H,19-28H2,1-12H3/t31-,32-,33-,34+,35+,40-,41+,42+,43-/m0/s1
• InChIKey: ZNZJRVRQJDIXTI-XUFFKEGRSA-N
• XLogP: 10.89
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.10
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-10-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 benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-10-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 25156607) is benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-10-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 benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-10-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 benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-10-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)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-10-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 ZNZJRVRQJDIXTI-XUFFKEGRSA-N. The full InChI is InChI=1S/C43H68O4Si/c1-37(2,3)48(11,12)47-32-27-40(8)33(39(6,7)35(32)44)20-21-42(10)34(40)19-18-30-31-26-38(4,5)22-24-43(31,25-23-41(30,42)9)36(45)46-28-29-16-14-13-15-17-29/h13-18,31-35,44H,19-28H2,1-12H3/t31-,32-,33-,34+,35+,40-,41+,42+,43-/m0/s1.

What are the key properties of benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-10-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?

benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-10-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 677.10 g/mol, XLogP of 10.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-10-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 25156607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).