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

C36H57NO10 — CID 89325444

IUPAC[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate
SMILESCCC(OC)C(C)C1OC1C(OC(=O)N1CCCC1)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C36H57NO10/c1-9-28(43-8)25(5)33-34(46-33)32(47-35(41)37-19-10-11-20-37)23(3)14-12-13-22(2)31-24(4)15-16-29(44-26(6)38)36(7,42)18-17-27(39)21-30(40)45-31/h12-16,23-25,27-29,31-34,39,42H,9-11,17-21H2,1-8H3/b14-12+,16-15+,22-13+
InChIKeyXGZLENKQOMTVSQ-YRYBQFCWSA-N
MW663.85 g/mol
LogP4.89
Rot. Bonds11

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

[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate (PubChem CID 89325444) has the molecular formula C36H57NO10 and a molecular weight of 663.85 g/mol. Its IUPAC name is [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate
PubChem CID89325444
Molecular FormulaC36H57NO10
Molecular Weight663.85 g/mol
Exact Mass663.40
IUPAC Name[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate
SMILESCCC(OC)C(C)C1OC1C(OC(=O)N1CCCC1)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C36H57NO10/c1-9-28(43-8)25(5)33-34(46-33)32(47-35(41)37-19-10-11-20-37)23(3)14-12-13-22(2)31-24(4)15-16-29(44-26(6)38)36(7,42)18-17-27(39)21-30(40)45-31/h12-16,23-25,27-29,31-34,39,42H,9-11,17-21H2,1-8H3/b14-12+,16-15+,22-13+
InChIKeyXGZLENKQOMTVSQ-YRYBQFCWSA-N
XLogP4.89
TPSA144.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.85
LogP ≤ 54.89
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 [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate?
The IUPAC name of [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate (CID 89325444) is [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate is CCC(OC)C(C)C1OC1C(OC(=O)N1CCCC1)C(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 [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate?
The InChIKey is XGZLENKQOMTVSQ-YRYBQFCWSA-N. The full InChI is InChI=1S/C36H57NO10/c1-9-28(43-8)25(5)33-34(46-33)32(47-35(41)37-19-10-11-20-37)23(3)14-12-13-22(2)31-24(4)15-16-29(44-26(6)38)36(7,42)18-17-27(39)21-30(40)45-31/h12-16,23-25,27-29,31-34,39,42H,9-11,17-21H2,1-8H3/b14-12+,16-15+,22-13+.
What are the key properties of [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate?
[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate has a molecular weight of 663.85 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 89325444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).