benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C42H62O7 — CID 166005313

About benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 166005313) has the molecular formula C42H62O7 and a molecular weight of 678.95 g/mol. Its IUPAC name is benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 166005313
• Molecular Formula: C42H62O7
• Molecular Weight: 678.95 g/mol
• Exact Mass: 678.45
• IUPAC Name: benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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)CC[C@H](OC6OCC(O)C(O)C6O)C(C)(C)[C@@H]5CC[C@]43C)C2C1
• InChI: InChI=1S/C42H62O7/c1-37(2)19-21-42(36(46)48-24-26-11-9-8-10-12-26)22-20-40(6)27(28(42)23-37)13-14-31-39(5)17-16-32(38(3,4)30(39)15-18-41(31,40)7)49-35-34(45)33(44)29(43)25-47-35/h8-13,28-35,43-45H,14-25H2,1-7H3/t28?,29?,30-,31+,32-,33?,34?,35?,39-,40+,41+,42-/m0/s1
• InChIKey: CQDREFSDTPWHJT-KHTGYZIUSA-N
• XLogP: 7.36
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.95
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 166005313) is benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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)CC[C@H](OC6OCC(O)C(O)C6O)C(C)(C)[C@@H]5CC[C@]43C)C2C1.

What is the InChIKey of benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is CQDREFSDTPWHJT-KHTGYZIUSA-N. The full InChI is InChI=1S/C42H62O7/c1-37(2)19-21-42(36(46)48-24-26-11-9-8-10-12-26)22-20-40(6)27(28(42)23-37)13-14-31-39(5)17-16-32(38(3,4)30(39)15-18-41(31,40)7)49-35-34(45)33(44)29(43)25-47-35/h8-13,28-35,43-45H,14-25H2,1-7H3/t28?,29?,30-,31+,32-,33?,34?,35?,39-,40+,41+,42-/m0/s1.

What are the key properties of benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 678.95 g/mol, XLogP of 7.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 166005313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).