2-O-benzyl 10-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-oxoethyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate

C47H69NO9 — CID 138502383

About 2-O-benzyl 10-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-oxoethyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate

2-O-benzyl 10-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-oxoethyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate (PubChem CID 138502383) has the molecular formula C47H69NO9 and a molecular weight of 792.07 g/mol. Its IUPAC name is 2-O-benzyl 10-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-oxoethyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-benzyl 10-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-oxoethyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate
• PubChem CID: 138502383
• Molecular Formula: C47H69NO9
• Molecular Weight: 792.07 g/mol
• Exact Mass: 791.50
• IUPAC Name: 2-O-benzyl 10-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-oxoethyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate
• SMILES: COCCOCCOCCNC(=O)COC(=O)[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C47H69NO9/c1-42(2)33(40(51)56-31-38(50)48-22-23-54-26-27-55-25-24-53-8)14-16-45(5)37(42)15-17-47(7)39(45)36(49)28-34-35-29-44(4,19-18-43(35,3)20-21-46(34,47)6)41(52)57-30-32-12-10-9-11-13-32/h9-13,28,33,35,37,39H,14-27,29-31H2,1-8H3,(H,48,50)/t33-,35+,37+,39-,43-,44+,45+,46-,47-/m1/s1
• InChIKey: LTWYWYJYEUIHFM-QPRNEFBASA-N
• XLogP: 7.67
• TPSA: 126.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.07
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 10-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-oxoethyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate?

The IUPAC name of 2-O-benzyl 10-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-oxoethyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate (CID 138502383) is 2-O-benzyl 10-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-oxoethyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate.

What is the SMILES notation for 2-O-benzyl 10-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-oxoethyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate?

The canonical SMILES for 2-O-benzyl 10-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-oxoethyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate is COCCOCCOCCNC(=O)COC(=O)[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of 2-O-benzyl 10-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-oxoethyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate?

The InChIKey is LTWYWYJYEUIHFM-QPRNEFBASA-N. The full InChI is InChI=1S/C47H69NO9/c1-42(2)33(40(51)56-31-38(50)48-22-23-54-26-27-55-25-24-53-8)14-16-45(5)37(42)15-17-47(7)39(45)36(49)28-34-35-29-44(4,19-18-43(35,3)20-21-46(34,47)6)41(52)57-30-32-12-10-9-11-13-32/h9-13,28,33,35,37,39H,14-27,29-31H2,1-8H3,(H,48,50)/t33-,35+,37+,39-,43-,44+,45+,46-,47-/m1/s1.

What are the key properties of 2-O-benzyl 10-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-oxoethyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate?

2-O-benzyl 10-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-oxoethyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate has a molecular weight of 792.07 g/mol, XLogP of 7.67, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-benzyl 10-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-oxoethyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate is sourced from PubChem (CID 138502383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).