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

C44H65NO5 — CID 71580320

About benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3-morpholin-4-ylpropanoyloxy)-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,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3-morpholin-4-ylpropanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 71580320) has the molecular formula C44H65NO5 and a molecular weight of 688.01 g/mol. Its IUPAC name is benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3-morpholin-4-ylpropanoyloxy)-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,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3-morpholin-4-ylpropanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 71580320
• Molecular Formula: C44H65NO5
• Molecular Weight: 688.01 g/mol
• Exact Mass: 687.49
• IUPAC Name: benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3-morpholin-4-ylpropanoyloxy)-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](OC(=O)CCN6CCOCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C44H65NO5/c1-39(2)20-22-44(38(47)49-30-31-11-9-8-10-12-31)23-21-42(6)32(33(44)29-39)13-14-35-41(5)18-16-36(40(3,4)34(41)15-19-43(35,42)7)50-37(46)17-24-45-25-27-48-28-26-45/h8-13,33-36H,14-30H2,1-7H3/t33-,34-,35+,36-,41-,42+,43+,44-/m0/s1
• InChIKey: MEPAJSYVRDLMBN-HXYXQYRMSA-N
• XLogP: 9.17
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.01
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3-morpholin-4-ylpropanoyloxy)-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,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3-morpholin-4-ylpropanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 71580320) is benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3-morpholin-4-ylpropanoyloxy)-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,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3-morpholin-4-ylpropanoyloxy)-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,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3-morpholin-4-ylpropanoyloxy)-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](OC(=O)CCN6CCOCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

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

The InChIKey is MEPAJSYVRDLMBN-HXYXQYRMSA-N. The full InChI is InChI=1S/C44H65NO5/c1-39(2)20-22-44(38(47)49-30-31-11-9-8-10-12-31)23-21-42(6)32(33(44)29-39)13-14-35-41(5)18-16-36(40(3,4)34(41)15-19-43(35,42)7)50-37(46)17-24-45-25-27-48-28-26-45/h8-13,33-36H,14-30H2,1-7H3/t33-,34-,35+,36-,41-,42+,43+,44-/m0/s1.

What are the key properties of benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3-morpholin-4-ylpropanoyloxy)-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,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3-morpholin-4-ylpropanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 688.01 g/mol, XLogP of 9.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3-morpholin-4-ylpropanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 71580320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).