[(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(cyclopentylmethyl)-1,4-diazepane-1-carboxylate

C40H66N2O9 — CID 23069761

About [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(cyclopentylmethyl)-1,4-diazepane-1-carboxylate

[(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(cyclopentylmethyl)-1,4-diazepane-1-carboxylate (PubChem CID 23069761) has the molecular formula C40H66N2O9 and a molecular weight of 718.97 g/mol. Its IUPAC name is [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(cyclopentylmethyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(cyclopentylmethyl)-1,4-diazepane-1-carboxylate
• PubChem CID: 23069761
• Molecular Formula: C40H66N2O9
• Molecular Weight: 718.97 g/mol
• Exact Mass: 718.48
• IUPAC Name: [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(cyclopentylmethyl)-1,4-diazepane-1-carboxylate
• SMILES: CCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCCN(CC3CCCC3)CC2)/C=C\C1C
• InChI: InChI=1S/C40H66N2O9/c1-7-32(44)29(4)37-33(49-37)25-39(5,47)18-10-12-27(2)36-28(3)15-16-34(40(6,48)19-17-31(43)24-35(45)51-36)50-38(46)42-21-11-20-41(22-23-42)26-30-13-8-9-14-30/h10,12,15-16,18,28-34,36-37,43-44,47-48H,7-9,11,13-14,17,19-26H2,1-6H3/b16-15-,18-10+,27-12+
• InChIKey: NJKAFBXRJAACMM-UUKAEUTASA-N
• XLogP: 4.91
• TPSA: 152.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.97
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(cyclopentylmethyl)-1,4-diazepane-1-carboxylate?

The IUPAC name of [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(cyclopentylmethyl)-1,4-diazepane-1-carboxylate (CID 23069761) is [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(cyclopentylmethyl)-1,4-diazepane-1-carboxylate.

What is the SMILES notation for [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(cyclopentylmethyl)-1,4-diazepane-1-carboxylate?

The canonical SMILES for [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(cyclopentylmethyl)-1,4-diazepane-1-carboxylate is CCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCCN(CC3CCCC3)CC2)/C=C\C1C.

What is the InChIKey of [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(cyclopentylmethyl)-1,4-diazepane-1-carboxylate?

The InChIKey is NJKAFBXRJAACMM-UUKAEUTASA-N. The full InChI is InChI=1S/C40H66N2O9/c1-7-32(44)29(4)37-33(49-37)25-39(5,47)18-10-12-27(2)36-28(3)15-16-34(40(6,48)19-17-31(43)24-35(45)51-36)50-38(46)42-21-11-20-41(22-23-42)26-30-13-8-9-14-30/h10,12,15-16,18,28-34,36-37,43-44,47-48H,7-9,11,13-14,17,19-26H2,1-6H3/b16-15-,18-10+,27-12+.

What are the key properties of [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(cyclopentylmethyl)-1,4-diazepane-1-carboxylate?

[(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(cyclopentylmethyl)-1,4-diazepane-1-carboxylate has a molecular weight of 718.97 g/mol, XLogP of 4.91, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(cyclopentylmethyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 23069761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).