[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[(2R,3R)-3-butyloxiran-2-yl]-7-[(3-chlorophenyl)methylamino]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C36H52ClNO8 — CID 89057391

IUPAC[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[(2R,3R)-3-butyloxiran-2-yl]-7-[(3-chlorophenyl)methylamino]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCCC[C@H]1O[C@@H]1C(NCc1cccc(Cl)c1)C(C)(O)/C=C/C=C(\C)C1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C36H52ClNO8/c1-7-8-14-29-33(45-29)34(38-22-26-12-9-13-27(37)20-26)36(6,43)18-10-11-23(2)32-24(3)15-16-30(44-25(4)39)35(5,42)19-17-28(40)21-31(41)46-32/h9-13,15-16,18,20,24,28-30,32-34,38,40,42-43H,7-8,14,17,19,21-22H2,1-6H3/b16-15+,18-10+,23-11+/t24-,28+,29+,30-,32?,33-,34?,35+,36?/m0/s1
InChIKeyJRNLDQXNOZZOBR-SFDVQRECSA-N
MW662.26 g/mol
LogP5.34
Rot. Bonds12

About [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[(2R,3R)-3-butyloxiran-2-yl]-7-[(3-chlorophenyl)methylamino]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[(2R,3R)-3-butyloxiran-2-yl]-7-[(3-chlorophenyl)methylamino]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 89057391) has the molecular formula C36H52ClNO8 and a molecular weight of 662.26 g/mol. Its IUPAC name is [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[(2R,3R)-3-butyloxiran-2-yl]-7-[(3-chlorophenyl)methylamino]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[(2R,3R)-3-butyloxiran-2-yl]-7-[(3-chlorophenyl)methylamino]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID89057391
Molecular FormulaC36H52ClNO8
Molecular Weight662.26 g/mol
Exact Mass661.34
IUPAC Name[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[(2R,3R)-3-butyloxiran-2-yl]-7-[(3-chlorophenyl)methylamino]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCCC[C@H]1O[C@@H]1C(NCc1cccc(Cl)c1)C(C)(O)/C=C/C=C(\C)C1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C36H52ClNO8/c1-7-8-14-29-33(45-29)34(38-22-26-12-9-13-27(37)20-26)36(6,43)18-10-11-23(2)32-24(3)15-16-30(44-25(4)39)35(5,42)19-17-28(40)21-31(41)46-32/h9-13,15-16,18,20,24,28-30,32-34,38,40,42-43H,7-8,14,17,19,21-22H2,1-6H3/b16-15+,18-10+,23-11+/t24-,28+,29+,30-,32?,33-,34?,35+,36?/m0/s1
InChIKeyJRNLDQXNOZZOBR-SFDVQRECSA-N
XLogP5.34
TPSA137.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.26
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[(2R,3R)-3-butyloxiran-2-yl]-7-[(3-chlorophenyl)methylamino]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[(2R,3R)-3-butyloxiran-2-yl]-7-[(3-chlorophenyl)methylamino]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[(2R,3R)-3-butyloxiran-2-yl]-7-[(3-chlorophenyl)methylamino]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 89057391) is [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[(2R,3R)-3-butyloxiran-2-yl]-7-[(3-chlorophenyl)methylamino]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[(2R,3R)-3-butyloxiran-2-yl]-7-[(3-chlorophenyl)methylamino]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[(2R,3R)-3-butyloxiran-2-yl]-7-[(3-chlorophenyl)methylamino]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCCC[C@H]1O[C@@H]1C(NCc1cccc(Cl)c1)C(C)(O)/C=C/C=C(\C)C1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.
What is the InChIKey of [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[(2R,3R)-3-butyloxiran-2-yl]-7-[(3-chlorophenyl)methylamino]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is JRNLDQXNOZZOBR-SFDVQRECSA-N. The full InChI is InChI=1S/C36H52ClNO8/c1-7-8-14-29-33(45-29)34(38-22-26-12-9-13-27(37)20-26)36(6,43)18-10-11-23(2)32-24(3)15-16-30(44-25(4)39)35(5,42)19-17-28(40)21-31(41)46-32/h9-13,15-16,18,20,24,28-30,32-34,38,40,42-43H,7-8,14,17,19,21-22H2,1-6H3/b16-15+,18-10+,23-11+/t24-,28+,29+,30-,32?,33-,34?,35+,36?/m0/s1.
What are the key properties of [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[(2R,3R)-3-butyloxiran-2-yl]-7-[(3-chlorophenyl)methylamino]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[(2R,3R)-3-butyloxiran-2-yl]-7-[(3-chlorophenyl)methylamino]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 662.26 g/mol, XLogP of 5.34, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-[(2R,3R)-3-butyloxiran-2-yl]-7-[(3-chlorophenyl)methylamino]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 89057391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).