[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate

C38H65N3O9 — CID 24758782

IUPAC[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate
SMILESCCC(OC)C(C)C1OC1C(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCCCN2CCN(C)CC2)/C=C/C1C
InChIInChI=1S/C38H65N3O9/c1-9-30(47-8)28(5)35-36(50-35)33(44)25(2)12-10-13-26(3)34-27(4)14-15-31(38(6,46)17-16-29(42)24-32(43)49-34)48-37(45)39-18-11-19-41-22-20-40(7)21-23-41/h10,12-15,25,27-31,33-36,42,44,46H,9,11,16-24H2,1-8H3,(H,39,45)/b12-10+,15-14+,26-13+
InChIKeyQUSHKNOQOPQJJA-GUFKLCJFSA-N
MW707.95 g/mol
LogP3.45
Rot. Bonds14

About [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate

[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate (PubChem CID 24758782) has the molecular formula C38H65N3O9 and a molecular weight of 707.95 g/mol. Its IUPAC name is [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate.

Molecular Properties

Compound Name[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate
PubChem CID24758782
Molecular FormulaC38H65N3O9
Molecular Weight707.95 g/mol
Exact Mass707.47
IUPAC Name[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate
SMILESCCC(OC)C(C)C1OC1C(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCCCN2CCN(C)CC2)/C=C/C1C
InChIInChI=1S/C38H65N3O9/c1-9-30(47-8)28(5)35-36(50-35)33(44)25(2)12-10-13-26(3)34-27(4)14-15-31(38(6,46)17-16-29(42)24-32(43)49-34)48-37(45)39-18-11-19-41-22-20-40(7)21-23-41/h10,12-15,25,27-31,33-36,42,44,46H,9,11,16-24H2,1-8H3,(H,39,45)/b12-10+,15-14+,26-13+
InChIKeyQUSHKNOQOPQJJA-GUFKLCJFSA-N
XLogP3.45
TPSA153.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.95
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate?
The IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate (CID 24758782) is [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-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)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate?
The canonical SMILES for [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate is CCC(OC)C(C)C1OC1C(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)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate?
The InChIKey is QUSHKNOQOPQJJA-GUFKLCJFSA-N. The full InChI is InChI=1S/C38H65N3O9/c1-9-30(47-8)28(5)35-36(50-35)33(44)25(2)12-10-13-26(3)34-27(4)14-15-31(38(6,46)17-16-29(42)24-32(43)49-34)48-37(45)39-18-11-19-41-22-20-40(7)21-23-41/h10,12-15,25,27-31,33-36,42,44,46H,9,11,16-24H2,1-8H3,(H,39,45)/b12-10+,15-14+,26-13+.
What are the key properties of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate?
[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate has a molecular weight of 707.95 g/mol, XLogP of 3.45, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate is sourced from PubChem (CID 24758782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).