[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 3,5-dimethylpiperazine-1-carboxylate

C35H58N2O8 — CID 21023921

IUPAC[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 3,5-dimethylpiperazine-1-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CC(C)NC(C)C2)/C=C/C1C
InChIInChI=1S/C35H58N2O8/c1-9-28(39)26(7)33-29(43-33)17-21(2)11-10-12-22(3)32-23(4)13-14-30(35(8,42)16-15-27(38)18-31(40)45-32)44-34(41)37-19-24(5)36-25(6)20-37/h10-14,21,23-30,32-33,36,38-39,42H,9,15-20H2,1-8H3/b11-10+,14-13+,22-12+
InChIKeyXUJBMZVXWNFWST-UXRLOTOBSA-N
MW634.86 g/mol
LogP4.28
Rot. Bonds9

About [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 3,5-dimethylpiperazine-1-carboxylate

[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 3,5-dimethylpiperazine-1-carboxylate (PubChem CID 21023921) has the molecular formula C35H58N2O8 and a molecular weight of 634.86 g/mol. Its IUPAC name is [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 3,5-dimethylpiperazine-1-carboxylate
PubChem CID21023921
Molecular FormulaC35H58N2O8
Molecular Weight634.86 g/mol
Exact Mass634.42
IUPAC Name[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 3,5-dimethylpiperazine-1-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CC(C)NC(C)C2)/C=C/C1C
InChIInChI=1S/C35H58N2O8/c1-9-28(39)26(7)33-29(43-33)17-21(2)11-10-12-22(3)32-23(4)13-14-30(35(8,42)16-15-27(38)18-31(40)45-32)44-34(41)37-19-24(5)36-25(6)20-37/h10-14,21,23-30,32-33,36,38-39,42H,9,15-20H2,1-8H3/b11-10+,14-13+,22-12+
InChIKeyXUJBMZVXWNFWST-UXRLOTOBSA-N
XLogP4.28
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.86
LogP ≤ 54.28
H-Bond Donors ≤ 54
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)-7,10-dihydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 3,5-dimethylpiperazine-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-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 3,5-dimethylpiperazine-1-carboxylate (CID 21023921) is [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 3,5-dimethylpiperazine-1-carboxylate is CCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CC(C)NC(C)C2)/C=C/C1C.
What is the InChIKey of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is XUJBMZVXWNFWST-UXRLOTOBSA-N. The full InChI is InChI=1S/C35H58N2O8/c1-9-28(39)26(7)33-29(43-33)17-21(2)11-10-12-22(3)32-23(4)13-14-30(35(8,42)16-15-27(38)18-31(40)45-32)44-34(41)37-19-24(5)36-25(6)20-37/h10-14,21,23-30,32-33,36,38-39,42H,9,15-20H2,1-8H3/b11-10+,14-13+,22-12+.
What are the key properties of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 3,5-dimethylpiperazine-1-carboxylate?
[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 634.86 g/mol, XLogP of 4.28, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 21023921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).