[(4E)-10-hydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate

C34H56N2O8 — CID 118049578

IUPAC[(4E)-10-hydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)(/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)C(OC(=O)N2CCNCC2)/C=C/C1C)OC
InChIInChI=1S/C34H56N2O8/c1-8-27(38)25(5)32-29(42-32)21-34(6,41-7)15-9-10-23(3)31-24(4)12-14-28(43-33(40)36-18-16-35-17-19-36)22(2)11-13-26(37)20-30(39)44-31/h9-10,12,14-15,22,24-29,31-32,35,37-38H,8,11,13,16-21H2,1-7H3/b14-12+,15-9+,23-10+
InChIKeyFNJNWOGBJIJAGG-RITZOZMJSA-N
MW620.83 g/mol
LogP4.15
Rot. Bonds10

About [(4E)-10-hydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate

[(4E)-10-hydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate (PubChem CID 118049578) has the molecular formula C34H56N2O8 and a molecular weight of 620.83 g/mol. Its IUPAC name is [(4E)-10-hydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[(4E)-10-hydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
PubChem CID118049578
Molecular FormulaC34H56N2O8
Molecular Weight620.83 g/mol
Exact Mass620.40
IUPAC Name[(4E)-10-hydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)(/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)C(OC(=O)N2CCNCC2)/C=C/C1C)OC
InChIInChI=1S/C34H56N2O8/c1-8-27(38)25(5)32-29(42-32)21-34(6,41-7)15-9-10-23(3)31-24(4)12-14-28(43-33(40)36-18-16-35-17-19-36)22(2)11-13-26(37)20-30(39)44-31/h9-10,12,14-15,22,24-29,31-32,35,37-38H,8,11,13,16-21H2,1-7H3/b14-12+,15-9+,23-10+
InChIKeyFNJNWOGBJIJAGG-RITZOZMJSA-N
XLogP4.15
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.83
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-10-hydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-10-hydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?
The IUPAC name of [(4E)-10-hydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate (CID 118049578) is [(4E)-10-hydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate.
What is the SMILES notation for [(4E)-10-hydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?
The canonical SMILES for [(4E)-10-hydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate is CCC(O)C(C)C1OC1CC(C)(/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)C(OC(=O)N2CCNCC2)/C=C/C1C)OC.
What is the InChIKey of [(4E)-10-hydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?
The InChIKey is FNJNWOGBJIJAGG-RITZOZMJSA-N. The full InChI is InChI=1S/C34H56N2O8/c1-8-27(38)25(5)32-29(42-32)21-34(6,41-7)15-9-10-23(3)31-24(4)12-14-28(43-33(40)36-18-16-35-17-19-36)22(2)11-13-26(37)20-30(39)44-31/h9-10,12,14-15,22,24-29,31-32,35,37-38H,8,11,13,16-21H2,1-7H3/b14-12+,15-9+,23-10+.
What are the key properties of [(4E)-10-hydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?
[(4E)-10-hydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate has a molecular weight of 620.83 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-10-hydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate is sourced from PubChem (CID 118049578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).