[(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate

C36H58N2O9 — CID 21023998

IUPAC[(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(OC(=O)N2CCN(C)CC2)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C36H58N2O9/c1-9-29(40)26(5)34-30(46-34)21-23(2)11-10-12-24(3)33-25(4)13-14-31(44-27(6)39)36(7,43)16-15-28(22-32(41)47-33)45-35(42)38-19-17-37(8)18-20-38/h10-14,23,25-26,28-31,33-34,40,43H,9,15-22H2,1-8H3/b11-10+,14-13+,24-12+
InChIKeyUSVKWSYKUIYXEG-GSATYDODSA-N
MW662.86 g/mol
LogP4.41
Rot. Bonds10

About [(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate

[(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 21023998) has the molecular formula C36H58N2O9 and a molecular weight of 662.86 g/mol. Its IUPAC name is [(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate
PubChem CID21023998
Molecular FormulaC36H58N2O9
Molecular Weight662.86 g/mol
Exact Mass662.41
IUPAC Name[(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(OC(=O)N2CCN(C)CC2)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C36H58N2O9/c1-9-29(40)26(5)34-30(46-34)21-23(2)11-10-12-24(3)33-25(4)13-14-31(44-27(6)39)36(7,43)16-15-28(22-32(41)47-33)45-35(42)38-19-17-37(8)18-20-38/h10-14,23,25-26,28-31,33-34,40,43H,9,15-22H2,1-8H3/b11-10+,14-13+,24-12+
InChIKeyUSVKWSYKUIYXEG-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 ≤ 500662.86
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'}

Analyze [(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate (CID 21023998) is [(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate is CCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(OC(=O)N2CCN(C)CC2)CCC(C)(O)C(OC(C)=O)/C=C/C1C.
What is the InChIKey of [(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is USVKWSYKUIYXEG-GSATYDODSA-N. The full InChI is InChI=1S/C36H58N2O9/c1-9-29(40)26(5)34-30(46-34)21-23(2)11-10-12-24(3)33-25(4)13-14-31(44-27(6)39)36(7,43)16-15-28(22-32(41)47-33)45-35(42)38-19-17-37(8)18-20-38/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 [(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate?
[(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 662.86 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 [(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 21023998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).