[(4E)-2-[(2E,4E)-7,8-dihydroxy-11-methoxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate

C38H67N3O9 — CID 89325817

About [(4E)-2-[(2E,4E)-7,8-dihydroxy-11-methoxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate

[(4E)-2-[(2E,4E)-7,8-dihydroxy-11-methoxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate (PubChem CID 89325817) has the molecular formula C38H67N3O9 and a molecular weight of 709.97 g/mol. Its IUPAC name is [(4E)-2-[(2E,4E)-7,8-dihydroxy-11-methoxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate.

Molecular Properties

• Compound Name: [(4E)-2-[(2E,4E)-7,8-dihydroxy-11-methoxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate
• PubChem CID: 89325817
• Molecular Formula: C38H67N3O9
• Molecular Weight: 709.97 g/mol
• Exact Mass: 709.49
• IUPAC Name: [(4E)-2-[(2E,4E)-7,8-dihydroxy-11-methoxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate
• SMILES: CCC(OC)C(C)CC(O)C(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCCCN2CCN(C)CC2)/C=C/C1C
• InChI: InChI=1S/C38H67N3O9/c1-9-32(48-8)29(5)24-31(43)35(45)26(2)12-10-13-27(3)36-28(4)14-15-33(38(6,47)17-16-30(42)25-34(44)50-36)49-37(46)39-18-11-19-41-22-20-40(7)21-23-41/h10,12-15,26,28-33,35-36,42-43,45,47H,9,11,16-25H2,1-8H3,(H,39,46)/b12-10+,15-14+,27-13+
• InChIKey: JBILNBMQZZVJQD-PJDKVXTGSA-N
• XLogP: 3.43
• TPSA: 161.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.97
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E)-2-[(2E,4E)-7,8-dihydroxy-11-methoxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate?

The IUPAC name of [(4E)-2-[(2E,4E)-7,8-dihydroxy-11-methoxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate (CID 89325817) is [(4E)-2-[(2E,4E)-7,8-dihydroxy-11-methoxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate.

What is the SMILES notation for [(4E)-2-[(2E,4E)-7,8-dihydroxy-11-methoxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate?

The canonical SMILES for [(4E)-2-[(2E,4E)-7,8-dihydroxy-11-methoxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate is CCC(OC)C(C)CC(O)C(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCCCN2CCN(C)CC2)/C=C/C1C.

What is the InChIKey of [(4E)-2-[(2E,4E)-7,8-dihydroxy-11-methoxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate?

The InChIKey is JBILNBMQZZVJQD-PJDKVXTGSA-N. The full InChI is InChI=1S/C38H67N3O9/c1-9-32(48-8)29(5)24-31(43)35(45)26(2)12-10-13-27(3)36-28(4)14-15-33(38(6,47)17-16-30(42)25-34(44)50-36)49-37(46)39-18-11-19-41-22-20-40(7)21-23-41/h10,12-15,26,28-33,35-36,42-43,45,47H,9,11,16-25H2,1-8H3,(H,39,46)/b12-10+,15-14+,27-13+.

What are the key properties of [(4E)-2-[(2E,4E)-7,8-dihydroxy-11-methoxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate?

[(4E)-2-[(2E,4E)-7,8-dihydroxy-11-methoxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate has a molecular weight of 709.97 g/mol, XLogP of 3.43, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-2-[(2E,4E)-7,8-dihydroxy-11-methoxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate is sourced from PubChem (CID 89325817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).