ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(4-methylphenyl)methoxyimino]-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate

C40H57NO4 — CID 176514031

About ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(4-methylphenyl)methoxyimino]-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate

ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(4-methylphenyl)methoxyimino]-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate (PubChem CID 176514031) has the molecular formula C40H57NO4 and a molecular weight of 615.90 g/mol. Its IUPAC name is ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(4-methylphenyl)methoxyimino]-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(4-methylphenyl)methoxyimino]-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
• PubChem CID: 176514031
• Molecular Formula: C40H57NO4
• Molecular Weight: 615.90 g/mol
• Exact Mass: 615.43
• IUPAC Name: ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(4-methylphenyl)methoxyimino]-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
• SMILES: CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC/C(=N\OCc6ccc(C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C40H57NO4/c1-10-44-34(43)37(6)20-19-36(5)21-22-39(8)28(29(36)24-37)23-30(42)33-38(7)17-16-32(35(3,4)31(38)15-18-40(33,39)9)41-45-25-27-13-11-26(2)12-14-27/h11-14,23,29,31,33H,10,15-22,24-25H2,1-9H3/b41-32+/t29-,31-,33+,36+,37-,38-,39+,40+/m0/s1
• InChIKey: LRZCHOWEZIIMIE-RJWVKPBSSA-N
• XLogP: 9.41
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.90
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(4-methylphenyl)methoxyimino]-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate?

The IUPAC name of ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(4-methylphenyl)methoxyimino]-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate (CID 176514031) is ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(4-methylphenyl)methoxyimino]-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate.

What is the SMILES notation for ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(4-methylphenyl)methoxyimino]-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate?

The canonical SMILES for ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(4-methylphenyl)methoxyimino]-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate is CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC/C(=N\OCc6ccc(C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(4-methylphenyl)methoxyimino]-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate?

The InChIKey is LRZCHOWEZIIMIE-RJWVKPBSSA-N. The full InChI is InChI=1S/C40H57NO4/c1-10-44-34(43)37(6)20-19-36(5)21-22-39(8)28(29(36)24-37)23-30(42)33-38(7)17-16-32(35(3,4)31(38)15-18-40(33,39)9)41-45-25-27-13-11-26(2)12-14-27/h11-14,23,29,31,33H,10,15-22,24-25H2,1-9H3/b41-32+/t29-,31-,33+,36+,37-,38-,39+,40+/m0/s1.

What are the key properties of ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(4-methylphenyl)methoxyimino]-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate?

ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(4-methylphenyl)methoxyimino]-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate has a molecular weight of 615.90 g/mol, XLogP of 9.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(4-methylphenyl)methoxyimino]-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate is sourced from PubChem (CID 176514031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).