12-[7-[(2,4-dichlorophenyl)methylamino]-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one

C36H53Cl2NO7 — CID 91021101

IUPAC12-[7-[(2,4-dichlorophenyl)methylamino]-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCCC(OC)C(C)C1OC1C(NCc1ccc(Cl)cc1Cl)C(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)CC=CC1C
InChIInChI=1S/C36H53Cl2NO7/c1-8-29(44-7)24(4)32-33(46-32)34(39-21-25-13-14-26(37)19-28(25)38)36(6,43)17-10-12-23(3)31-22(2)11-9-16-35(5,42)18-15-27(40)20-30(41)45-31/h9-14,17,19,22,24,27,29,31-34,39-40,42-43H,8,15-16,18,20-21H2,1-7H3
InChIKeyRKCZWUWPKBRXBT-UHFFFAOYSA-N
MW682.73 g/mol
LogP6.32
Rot. Bonds12

About 12-[7-[(2,4-dichlorophenyl)methylamino]-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one

12-[7-[(2,4-dichlorophenyl)methylamino]-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 91021101) has the molecular formula C36H53Cl2NO7 and a molecular weight of 682.73 g/mol. Its IUPAC name is 12-[7-[(2,4-dichlorophenyl)methylamino]-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name12-[7-[(2,4-dichlorophenyl)methylamino]-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
PubChem CID91021101
Molecular FormulaC36H53Cl2NO7
Molecular Weight682.73 g/mol
Exact Mass681.32
IUPAC Name12-[7-[(2,4-dichlorophenyl)methylamino]-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCCC(OC)C(C)C1OC1C(NCc1ccc(Cl)cc1Cl)C(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)CC=CC1C
InChIInChI=1S/C36H53Cl2NO7/c1-8-29(44-7)24(4)32-33(46-32)34(39-21-25-13-14-26(37)19-28(25)38)36(6,43)17-10-12-23(3)31-22(2)11-9-16-35(5,42)18-15-27(40)20-30(41)45-31/h9-14,17,19,22,24,27,29,31-34,39-40,42-43H,8,15-16,18,20-21H2,1-7H3
InChIKeyRKCZWUWPKBRXBT-UHFFFAOYSA-N
XLogP6.32
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.73
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 12-[7-[(2,4-dichlorophenyl)methylamino]-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one 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 12-[7-[(2,4-dichlorophenyl)methylamino]-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of 12-[7-[(2,4-dichlorophenyl)methylamino]-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one (CID 91021101) is 12-[7-[(2,4-dichlorophenyl)methylamino]-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for 12-[7-[(2,4-dichlorophenyl)methylamino]-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for 12-[7-[(2,4-dichlorophenyl)methylamino]-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one is CCC(OC)C(C)C1OC1C(NCc1ccc(Cl)cc1Cl)C(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)CC=CC1C.
What is the InChIKey of 12-[7-[(2,4-dichlorophenyl)methylamino]-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The InChIKey is RKCZWUWPKBRXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53Cl2NO7/c1-8-29(44-7)24(4)32-33(46-32)34(39-21-25-13-14-26(37)19-28(25)38)36(6,43)17-10-12-23(3)31-22(2)11-9-16-35(5,42)18-15-27(40)20-30(41)45-31/h9-14,17,19,22,24,27,29,31-34,39-40,42-43H,8,15-16,18,20-21H2,1-7H3.
What are the key properties of 12-[7-[(2,4-dichlorophenyl)methylamino]-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
12-[7-[(2,4-dichlorophenyl)methylamino]-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 682.73 g/mol, XLogP of 6.32, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[7-[(2,4-dichlorophenyl)methylamino]-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 91021101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).