[(4Z)-10-acetyloxy-2-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate

C40H64N2O11 — CID 23069877

IUPAC[(4Z)-10-acetyloxy-2-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCCC(OC(C)=O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(OC(C)=O)CCC(C)(O)C(OC(=O)N2CCN(C(C)C)CC2)/C=C\C1C
InChIInChI=1S/C40H64N2O11/c1-11-32(50-30(8)44)28(6)37-33(51-37)24-39(9,47)17-12-13-26(4)36-27(5)14-15-34(52-38(46)42-21-19-41(20-22-42)25(2)3)40(10,48)18-16-31(49-29(7)43)23-35(45)53-36/h12-15,17,25,27-28,31-34,36-37,47-48H,11,16,18-24H2,1-10H3/b15-14-,17-12+,26-13+
InChIKeyWJRZGAQSYZFQGE-LBFJVFMZSA-N
MW748.95 g/mol
LogP4.88
Rot. Bonds12

About [(4Z)-10-acetyloxy-2-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate

[(4Z)-10-acetyloxy-2-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 23069877) has the molecular formula C40H64N2O11 and a molecular weight of 748.95 g/mol. Its IUPAC name is [(4Z)-10-acetyloxy-2-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(4Z)-10-acetyloxy-2-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate
PubChem CID23069877
Molecular FormulaC40H64N2O11
Molecular Weight748.95 g/mol
Exact Mass748.45
IUPAC Name[(4Z)-10-acetyloxy-2-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCCC(OC(C)=O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(OC(C)=O)CCC(C)(O)C(OC(=O)N2CCN(C(C)C)CC2)/C=C\C1C
InChIInChI=1S/C40H64N2O11/c1-11-32(50-30(8)44)28(6)37-33(51-37)24-39(9,47)17-12-13-26(4)36-27(5)14-15-34(52-38(46)42-21-19-41(20-22-42)25(2)3)40(10,48)18-16-31(49-29(7)43)23-35(45)53-36/h12-15,17,25,27-28,31-34,36-37,47-48H,11,16,18-24H2,1-10H3/b15-14-,17-12+,26-13+
InChIKeyWJRZGAQSYZFQGE-LBFJVFMZSA-N
XLogP4.88
TPSA164.67 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.95
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 [(4Z)-10-acetyloxy-2-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-10-acetyloxy-2-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of [(4Z)-10-acetyloxy-2-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate (CID 23069877) is [(4Z)-10-acetyloxy-2-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [(4Z)-10-acetyloxy-2-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [(4Z)-10-acetyloxy-2-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate is CCC(OC(C)=O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(OC(C)=O)CCC(C)(O)C(OC(=O)N2CCN(C(C)C)CC2)/C=C\C1C.
What is the InChIKey of [(4Z)-10-acetyloxy-2-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is WJRZGAQSYZFQGE-LBFJVFMZSA-N. The full InChI is InChI=1S/C40H64N2O11/c1-11-32(50-30(8)44)28(6)37-33(51-37)24-39(9,47)17-12-13-26(4)36-27(5)14-15-34(52-38(46)42-21-19-41(20-22-42)25(2)3)40(10,48)18-16-31(49-29(7)43)23-35(45)53-36/h12-15,17,25,27-28,31-34,36-37,47-48H,11,16,18-24H2,1-10H3/b15-14-,17-12+,26-13+.
What are the key properties of [(4Z)-10-acetyloxy-2-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate?
[(4Z)-10-acetyloxy-2-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 748.95 g/mol, XLogP of 4.88, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-10-acetyloxy-2-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 23069877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).