[(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] 4-methylpiperazine-1-carboxylate

C35H58N2O9 — CID 16747680

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] 4-methylpiperazine-1-carboxylate
SMILESCCC(OC)C(C)C1OC1C(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(C)CC2)/C=C/C1C
InChIInChI=1S/C35H58N2O9/c1-9-27(43-8)25(5)32-33(46-32)30(40)22(2)11-10-12-23(3)31-24(4)13-14-28(44-34(41)37-19-17-36(7)18-20-37)35(6,42)16-15-26(38)21-29(39)45-31/h10-14,22,24-28,30-33,38,40,42H,9,15-21H2,1-8H3/b11-10+,14-13+,23-12+
InChIKeySGAJLQYBAHXAKU-ADGYDSLASA-N
MW650.85 g/mol
LogP3.47
Rot. Bonds10

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] 4-methylpiperazine-1-carboxylate

[(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] 4-methylpiperazine-1-carboxylate (PubChem CID 16747680) has the molecular formula C35H58N2O9 and a molecular weight of 650.85 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] 4-methylpiperazine-1-carboxylate.

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] 4-methylpiperazine-1-carboxylate
PubChem CID16747680
Molecular FormulaC35H58N2O9
Molecular Weight650.85 g/mol
Exact Mass650.41
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] 4-methylpiperazine-1-carboxylate
SMILESCCC(OC)C(C)C1OC1C(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(C)CC2)/C=C/C1C
InChIInChI=1S/C35H58N2O9/c1-9-27(43-8)25(5)32-33(46-32)30(40)22(2)11-10-12-23(3)31-24(4)13-14-28(44-34(41)37-19-17-36(7)18-20-37)35(6,42)16-15-26(38)21-29(39)45-31/h10-14,22,24-28,30-33,38,40,42H,9,15-21H2,1-8H3/b11-10+,14-13+,23-12+
InChIKeySGAJLQYBAHXAKU-ADGYDSLASA-N
XLogP3.47
TPSA141.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.85
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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] 4-methylpiperazine-1-carboxylate with MolForge

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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] 4-methylpiperazine-1-carboxylate?
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] 4-methylpiperazine-1-carboxylate (CID 16747680) 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] 4-methylpiperazine-1-carboxylate.
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] 4-methylpiperazine-1-carboxylate?
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] 4-methylpiperazine-1-carboxylate is CCC(OC)C(C)C1OC1C(O)C(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)-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] 4-methylpiperazine-1-carboxylate?
The InChIKey is SGAJLQYBAHXAKU-ADGYDSLASA-N. The full InChI is InChI=1S/C35H58N2O9/c1-9-27(43-8)25(5)32-33(46-32)30(40)22(2)11-10-12-23(3)31-24(4)13-14-28(44-34(41)37-19-17-36(7)18-20-37)35(6,42)16-15-26(38)21-29(39)45-31/h10-14,22,24-28,30-33,38,40,42H,9,15-21H2,1-8H3/b11-10+,14-13+,23-12+.
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] 4-methylpiperazine-1-carboxylate?
[(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] 4-methylpiperazine-1-carboxylate has a molecular weight of 650.85 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 16747680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).