[(4E)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate

C37H61N3O9 — CID 10462317

IUPAC[(4E)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
SMILESCCC(OC(=O)N(C)C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(C)CC2)/C=C/C1C
InChIInChI=1S/C37H61N3O9/c1-10-29(47-35(43)38(7)8)27(5)34-30(46-34)22-24(2)12-11-13-25(3)33-26(4)14-15-31(48-36(44)40-20-18-39(9)19-21-40)37(6,45)17-16-28(41)23-32(42)49-33/h11-15,24,26-31,33-34,41,45H,10,16-23H2,1-9H3/b12-11+,15-14+,25-13+
InChIKeyWROSDZLZPBAZCI-JGZYPWKRSA-N
MW691.91 g/mol
LogP4.55
Rot. Bonds10

About [(4E)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate

[(4E)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 10462317) has the molecular formula C37H61N3O9 and a molecular weight of 691.91 g/mol. Its IUPAC name is [(4E)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(4E)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
PubChem CID10462317
Molecular FormulaC37H61N3O9
Molecular Weight691.91 g/mol
Exact Mass691.44
IUPAC Name[(4E)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
SMILESCCC(OC(=O)N(C)C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(C)CC2)/C=C/C1C
InChIInChI=1S/C37H61N3O9/c1-10-29(47-35(43)38(7)8)27(5)34-30(46-34)22-24(2)12-11-13-25(3)33-26(4)14-15-31(48-36(44)40-20-18-39(9)19-21-40)37(6,45)17-16-28(41)23-32(42)49-33/h11-15,24,26-31,33-34,41,45H,10,16-23H2,1-9H3/b12-11+,15-14+,25-13+
InChIKeyWROSDZLZPBAZCI-JGZYPWKRSA-N
XLogP4.55
TPSA141.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.91
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate 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)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [(4E)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (CID 10462317) is [(4E)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(4E)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [(4E)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate is CCC(OC(=O)N(C)C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(C)CC2)/C=C/C1C.
What is the InChIKey of [(4E)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is WROSDZLZPBAZCI-JGZYPWKRSA-N. The full InChI is InChI=1S/C37H61N3O9/c1-10-29(47-35(43)38(7)8)27(5)34-30(46-34)22-24(2)12-11-13-25(3)33-26(4)14-15-31(48-36(44)40-20-18-39(9)19-21-40)37(6,45)17-16-28(41)23-32(42)49-33/h11-15,24,26-31,33-34,41,45H,10,16-23H2,1-9H3/b12-11+,15-14+,25-13+.
What are the key properties of [(4E)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
[(4E)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 691.91 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-[(2E,4E)-7-[3-[3-(dimethylcarbamoyloxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 10462317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).