[(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] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C37H59NO11 — CID 89325383

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] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCCC(OC)C(C)C1OC1C(OC(=O)N1CCC[C@H]1CO)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C37H59NO11/c1-9-29(45-8)25(5)34-35(48-34)33(49-36(43)38-19-11-14-27(38)21-39)23(3)13-10-12-22(2)32-24(4)15-16-30(46-26(6)40)37(7,44)18-17-28(41)20-31(42)47-32/h10,12-13,15-16,23-25,27-30,32-35,39,41,44H,9,11,14,17-21H2,1-8H3/b13-10+,16-15+,22-12+/t23?,24?,25?,27-,28?,29?,30?,32?,33?,34?,35?,37?/m0/s1
InChIKeyUUAQYMRBFVUWLA-VOZJAODJSA-N
MW693.88 g/mol
LogP4.25
Rot. Bonds12

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] (2S)-2-(hydroxymethyl)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] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 89325383) has the molecular formula C37H59NO11 and a molecular weight of 693.88 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] (2S)-2-(hydroxymethyl)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] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID89325383
Molecular FormulaC37H59NO11
Molecular Weight693.88 g/mol
Exact Mass693.41
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] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCCC(OC)C(C)C1OC1C(OC(=O)N1CCC[C@H]1CO)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C37H59NO11/c1-9-29(45-8)25(5)34-35(48-34)33(49-36(43)38-19-11-14-27(38)21-39)23(3)13-10-12-22(2)32-24(4)15-16-30(46-26(6)40)37(7,44)18-17-28(41)20-31(42)47-32/h10,12-13,15-16,23-25,27-30,32-35,39,41,44H,9,11,14,17-21H2,1-8H3/b13-10+,16-15+,22-12+/t23?,24?,25?,27-,28?,29?,30?,32?,33?,34?,35?,37?/m0/s1
InChIKeyUUAQYMRBFVUWLA-VOZJAODJSA-N
XLogP4.25
TPSA164.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate with MolForge

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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] (2S)-2-(hydroxymethyl)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] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 89325383) 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] (2S)-2-(hydroxymethyl)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] (2S)-2-(hydroxymethyl)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] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CCC(OC)C(C)C1OC1C(OC(=O)N1CCC[C@H]1CO)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] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is UUAQYMRBFVUWLA-VOZJAODJSA-N. The full InChI is InChI=1S/C37H59NO11/c1-9-29(45-8)25(5)34-35(48-34)33(49-36(43)38-19-11-14-27(38)21-39)23(3)13-10-12-22(2)32-24(4)15-16-30(46-26(6)40)37(7,44)18-17-28(41)20-31(42)47-32/h10,12-13,15-16,23-25,27-30,32-35,39,41,44H,9,11,14,17-21H2,1-8H3/b13-10+,16-15+,22-12+/t23?,24?,25?,27-,28?,29?,30?,32?,33?,34?,35?,37?/m0/s1.
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] (2S)-2-(hydroxymethyl)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] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 693.88 g/mol, XLogP of 4.25, 12 rotatable bonds, 3 hydrogen bond donors, and 11 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] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 89325383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).