(6E,8E)-N-(2,5-dioxocyclopentyl)-15,17-dihydroxy-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide

C43H59NO10 — CID 91177655

About (6E,8E)-N-(2,5-dioxocyclopentyl)-15,17-dihydroxy-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide

(6E,8E)-N-(2,5-dioxocyclopentyl)-15,17-dihydroxy-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide (PubChem CID 91177655) has the molecular formula C43H59NO10 and a molecular weight of 749.94 g/mol. Its IUPAC name is (6E,8E)-N-(2,5-dioxocyclopentyl)-15,17-dihydroxy-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide.

Molecular Properties

• Compound Name: (6E,8E)-N-(2,5-dioxocyclopentyl)-15,17-dihydroxy-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide
• PubChem CID: 91177655
• Molecular Formula: C43H59NO10
• Molecular Weight: 749.94 g/mol
• Exact Mass: 749.41
• IUPAC Name: (6E,8E)-N-(2,5-dioxocyclopentyl)-15,17-dihydroxy-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide
• SMILES: CC(CC=CC=CC=CC=CC=CC(O)C(C)C(O)C(C)C=CCC/C=C/C=C/C=CC=CC(=O)NC1C(=O)CCC1=O)OC1OC(C)C(O)C(O)C1O
• InChI: InChI=1S/C43H59NO10/c1-30(24-20-16-12-8-5-6-11-15-19-23-27-37(48)44-38-35(46)28-29-36(38)47)39(49)32(3)34(45)26-22-18-14-10-7-9-13-17-21-25-31(2)53-43-42(52)41(51)40(50)33(4)54-43/h5-11,13-15,17-24,26-27,30-34,38-43,45,49-52H,12,16,25,28-29H2,1-4H3,(H,44,48)/b8-5+,10-7?,11-6+,13-9?,18-14?,19-15?,21-17?,24-20?,26-22?,27-23?
• InChIKey: YPDFXKJQFVWKKX-IRIHODLTSA-N
• XLogP: 4.36
• TPSA: 182.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.94
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E,8E)-N-(2,5-dioxocyclopentyl)-15,17-dihydroxy-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide?

The IUPAC name of (6E,8E)-N-(2,5-dioxocyclopentyl)-15,17-dihydroxy-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide (CID 91177655) is (6E,8E)-N-(2,5-dioxocyclopentyl)-15,17-dihydroxy-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide.

What is the SMILES notation for (6E,8E)-N-(2,5-dioxocyclopentyl)-15,17-dihydroxy-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide?

The canonical SMILES for (6E,8E)-N-(2,5-dioxocyclopentyl)-15,17-dihydroxy-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide is CC(CC=CC=CC=CC=CC=CC(O)C(C)C(O)C(C)C=CCC/C=C/C=C/C=CC=CC(=O)NC1C(=O)CCC1=O)OC1OC(C)C(O)C(O)C1O.

What is the InChIKey of (6E,8E)-N-(2,5-dioxocyclopentyl)-15,17-dihydroxy-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide?

The InChIKey is YPDFXKJQFVWKKX-IRIHODLTSA-N. The full InChI is InChI=1S/C43H59NO10/c1-30(24-20-16-12-8-5-6-11-15-19-23-27-37(48)44-38-35(46)28-29-36(38)47)39(49)32(3)34(45)26-22-18-14-10-7-9-13-17-21-25-31(2)53-43-42(52)41(51)40(50)33(4)54-43/h5-11,13-15,17-24,26-27,30-34,38-43,45,49-52H,12,16,25,28-29H2,1-4H3,(H,44,48)/b8-5+,10-7?,11-6+,13-9?,18-14?,19-15?,21-17?,24-20?,26-22?,27-23?.

What are the key properties of (6E,8E)-N-(2,5-dioxocyclopentyl)-15,17-dihydroxy-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide?

(6E,8E)-N-(2,5-dioxocyclopentyl)-15,17-dihydroxy-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide has a molecular weight of 749.94 g/mol, XLogP of 4.36, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,8E)-N-(2,5-dioxocyclopentyl)-15,17-dihydroxy-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide is sourced from PubChem (CID 91177655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).