2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 4-methylpiperazine-1-carboxylate

C36H58N2O9 — CID 21023984

IUPAC2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 4-methylpiperazine-1-carboxylate
SMILESCCC(OC(=O)N1CCN(C)CC1)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C36H58N2O9/c1-9-29(46-35(42)38-19-17-37(8)18-20-38)26(5)34-30(45-34)21-23(2)11-10-12-24(3)33-25(4)13-14-31(44-27(6)39)36(7,43)16-15-28(40)22-32(41)47-33/h10-14,23,25-26,28-31,33-34,40,43H,9,15-22H2,1-8H3/b11-10+,14-13+,24-12+
InChIKeyLKRQESLULCXJGI-GSATYDODSA-N
MW662.87 g/mol
LogP4.41
Rot. Bonds10

About 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 4-methylpiperazine-1-carboxylate

2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 4-methylpiperazine-1-carboxylate (PubChem CID 21023984) has the molecular formula C36H58N2O9 and a molecular weight of 662.87 g/mol. Its IUPAC name is 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 4-methylpiperazine-1-carboxylate
PubChem CID21023984
Molecular FormulaC36H58N2O9
Molecular Weight662.87 g/mol
Exact Mass662.41
IUPAC Name2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 4-methylpiperazine-1-carboxylate
SMILESCCC(OC(=O)N1CCN(C)CC1)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C36H58N2O9/c1-9-29(46-35(42)38-19-17-37(8)18-20-38)26(5)34-30(45-34)21-23(2)11-10-12-24(3)33-25(4)13-14-31(44-27(6)39)36(7,43)16-15-28(40)22-32(41)47-33/h10-14,23,25-26,28-31,33-34,40,43H,9,15-22H2,1-8H3/b11-10+,14-13+,24-12+
InChIKeyLKRQESLULCXJGI-GSATYDODSA-N
XLogP4.41
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.87
LogP ≤ 54.41
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 4-methylpiperazine-1-carboxylate?
The IUPAC name of 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 4-methylpiperazine-1-carboxylate (CID 21023984) is 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 4-methylpiperazine-1-carboxylate?
The canonical SMILES for 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 4-methylpiperazine-1-carboxylate is CCC(OC(=O)N1CCN(C)CC1)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C.
What is the InChIKey of 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 4-methylpiperazine-1-carboxylate?
The InChIKey is LKRQESLULCXJGI-GSATYDODSA-N. The full InChI is InChI=1S/C36H58N2O9/c1-9-29(46-35(42)38-19-17-37(8)18-20-38)26(5)34-30(45-34)21-23(2)11-10-12-24(3)33-25(4)13-14-31(44-27(6)39)36(7,43)16-15-28(40)22-32(41)47-33/h10-14,23,25-26,28-31,33-34,40,43H,9,15-22H2,1-8H3/b11-10+,14-13+,24-12+.
What are the key properties of 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 4-methylpiperazine-1-carboxylate?
2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 4-methylpiperazine-1-carboxylate has a molecular weight of 662.87 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 21023984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).