[(4E)-2-[(2E,4E)-7-[3-(dimethylamino)propylcarbamoyloxy]-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C37H62N2O10 — CID 89325375

About [(4E)-2-[(2E,4E)-7-[3-(dimethylamino)propylcarbamoyloxy]-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(4E)-2-[(2E,4E)-7-[3-(dimethylamino)propylcarbamoyloxy]-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 89325375) has the molecular formula C37H62N2O10 and a molecular weight of 694.91 g/mol. Its IUPAC name is [(4E)-2-[(2E,4E)-7-[3-(dimethylamino)propylcarbamoyloxy]-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-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: [(4E)-2-[(2E,4E)-7-[3-(dimethylamino)propylcarbamoyloxy]-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• PubChem CID: 89325375
• Molecular Formula: C37H62N2O10
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.44
• IUPAC Name: [(4E)-2-[(2E,4E)-7-[3-(dimethylamino)propylcarbamoyloxy]-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• SMILES: CCC(OC)C(C)C1OC1C(OC(=O)NCCCN(C)C)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C
• InChI: InChI=1S/C37H62N2O10/c1-11-29(45-10)26(5)34-35(48-34)33(49-36(43)38-20-13-21-39(8)9)24(3)15-12-14-23(2)32-25(4)16-17-30(46-27(6)40)37(7,44)19-18-28(41)22-31(42)47-32/h12,14-17,24-26,28-30,32-35,41,44H,11,13,18-22H2,1-10H3,(H,38,43)/b15-12+,17-16+,23-14+
• InChIKey: VCWOXYNLLZMNBV-MCHINUQZSA-N
• XLogP: 4.33
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E)-2-[(2E,4E)-7-[3-(dimethylamino)propylcarbamoyloxy]-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-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 [(4E)-2-[(2E,4E)-7-[3-(dimethylamino)propylcarbamoyloxy]-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 89325375) is [(4E)-2-[(2E,4E)-7-[3-(dimethylamino)propylcarbamoyloxy]-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-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 [(4E)-2-[(2E,4E)-7-[3-(dimethylamino)propylcarbamoyloxy]-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-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 [(4E)-2-[(2E,4E)-7-[3-(dimethylamino)propylcarbamoyloxy]-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCC(OC)C(C)C1OC1C(OC(=O)NCCCN(C)C)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 [(4E)-2-[(2E,4E)-7-[3-(dimethylamino)propylcarbamoyloxy]-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-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 VCWOXYNLLZMNBV-MCHINUQZSA-N. The full InChI is InChI=1S/C37H62N2O10/c1-11-29(45-10)26(5)34-35(48-34)33(49-36(43)38-20-13-21-39(8)9)24(3)15-12-14-23(2)32-25(4)16-17-30(46-27(6)40)37(7,44)19-18-28(41)22-31(42)47-32/h12,14-17,24-26,28-30,32-35,41,44H,11,13,18-22H2,1-10H3,(H,38,43)/b15-12+,17-16+,23-14+.

What are the key properties of [(4E)-2-[(2E,4E)-7-[3-(dimethylamino)propylcarbamoyloxy]-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

[(4E)-2-[(2E,4E)-7-[3-(dimethylamino)propylcarbamoyloxy]-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-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 694.91 g/mol, XLogP of 4.33, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-2-[(2E,4E)-7-[3-(dimethylamino)propylcarbamoyloxy]-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-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 89325375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).