[(4Z)-10-hydroxy-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-ethyl-1,4-diazepane-1-carboxylate

C36H60N2O8 — CID 23078982

About [(4Z)-10-hydroxy-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-ethyl-1,4-diazepane-1-carboxylate

[(4Z)-10-hydroxy-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-ethyl-1,4-diazepane-1-carboxylate (PubChem CID 23078982) has the molecular formula C36H60N2O8 and a molecular weight of 648.88 g/mol. Its IUPAC name is [(4Z)-10-hydroxy-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-ethyl-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: [(4Z)-10-hydroxy-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-ethyl-1,4-diazepane-1-carboxylate
• PubChem CID: 23078982
• Molecular Formula: C36H60N2O8
• Molecular Weight: 648.88 g/mol
• Exact Mass: 648.43
• IUPAC Name: [(4Z)-10-hydroxy-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-ethyl-1,4-diazepane-1-carboxylate
• SMILES: CCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)C(OC(=O)N2CCCN(CC)CC2)/C=C\C1C
• InChI: InChI=1S/C36H60N2O8/c1-8-29(40)27(6)34-31(44-34)23-36(7,43)17-10-12-25(4)33-26(5)14-16-30(24(3)13-15-28(39)22-32(41)46-33)45-35(42)38-19-11-18-37(9-2)20-21-38/h10,12,14,16-17,24,26-31,33-34,39-40,43H,8-9,11,13,15,18-23H2,1-7H3/b16-14-,17-10+,25-12+
• InChIKey: QBXYFTWHSFLONE-DLWCREDISA-N
• XLogP: 4.62
• TPSA: 132.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.88
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-10-hydroxy-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-ethyl-1,4-diazepane-1-carboxylate?

The IUPAC name of [(4Z)-10-hydroxy-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-ethyl-1,4-diazepane-1-carboxylate (CID 23078982) is [(4Z)-10-hydroxy-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-ethyl-1,4-diazepane-1-carboxylate.

What is the SMILES notation for [(4Z)-10-hydroxy-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-ethyl-1,4-diazepane-1-carboxylate?

The canonical SMILES for [(4Z)-10-hydroxy-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-ethyl-1,4-diazepane-1-carboxylate is CCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)C(OC(=O)N2CCCN(CC)CC2)/C=C\C1C.

What is the InChIKey of [(4Z)-10-hydroxy-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-ethyl-1,4-diazepane-1-carboxylate?

The InChIKey is QBXYFTWHSFLONE-DLWCREDISA-N. The full InChI is InChI=1S/C36H60N2O8/c1-8-29(40)27(6)34-31(44-34)23-36(7,43)17-10-12-25(4)33-26(5)14-16-30(24(3)13-15-28(39)22-32(41)46-33)45-35(42)38-19-11-18-37(9-2)20-21-38/h10,12,14,16-17,24,26-31,33-34,39-40,43H,8-9,11,13,15,18-23H2,1-7H3/b16-14-,17-10+,25-12+.

What are the key properties of [(4Z)-10-hydroxy-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-ethyl-1,4-diazepane-1-carboxylate?

[(4Z)-10-hydroxy-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-ethyl-1,4-diazepane-1-carboxylate has a molecular weight of 648.88 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z)-10-hydroxy-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-ethyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 23078982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).