[7,10-dihydroxy-2-[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-butyl-1,4-diazepane-1-carboxylate

C38H64N2O9 — CID 85117995

About [7,10-dihydroxy-2-[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-butyl-1,4-diazepane-1-carboxylate

[7,10-dihydroxy-2-[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-butyl-1,4-diazepane-1-carboxylate (PubChem CID 85117995) has the molecular formula C38H64N2O9 and a molecular weight of 692.93 g/mol. Its IUPAC name is [7,10-dihydroxy-2-[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-butyl-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: [7,10-dihydroxy-2-[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-butyl-1,4-diazepane-1-carboxylate
• PubChem CID: 85117995
• Molecular Formula: C38H64N2O9
• Molecular Weight: 692.93 g/mol
• Exact Mass: 692.46
• IUPAC Name: [7,10-dihydroxy-2-[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-butyl-1,4-diazepane-1-carboxylate
• SMILES: CCCCN1CCCN(C(=O)OC2C=CC(C)C(C(C)=CC=CC(C)(O)CC3OC3C(C)C(O)CC)OC(=O)CC(O)CCC2(C)O)CC1
• InChI: InChI=1S/C38H64N2O9/c1-8-10-19-39-20-12-21-40(23-22-39)36(44)48-32-15-14-27(4)34(49-33(43)24-29(41)16-18-38(32,7)46)26(3)13-11-17-37(6,45)25-31-35(47-31)28(5)30(42)9-2/h11,13-15,17,27-32,34-35,41-42,45-46H,8-10,12,16,18-25H2,1-7H3
• InChIKey: HMGOWKYBTYHYBC-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 152.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.93
LogP ≤ 5	4.52
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 [7,10-dihydroxy-2-[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-butyl-1,4-diazepane-1-carboxylate?

The IUPAC name of [7,10-dihydroxy-2-[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-butyl-1,4-diazepane-1-carboxylate (CID 85117995) is [7,10-dihydroxy-2-[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-butyl-1,4-diazepane-1-carboxylate.

What is the SMILES notation for [7,10-dihydroxy-2-[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-butyl-1,4-diazepane-1-carboxylate?

The canonical SMILES for [7,10-dihydroxy-2-[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-butyl-1,4-diazepane-1-carboxylate is CCCCN1CCCN(C(=O)OC2C=CC(C)C(C(C)=CC=CC(C)(O)CC3OC3C(C)C(O)CC)OC(=O)CC(O)CCC2(C)O)CC1.

What is the InChIKey of [7,10-dihydroxy-2-[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-butyl-1,4-diazepane-1-carboxylate?

The InChIKey is HMGOWKYBTYHYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64N2O9/c1-8-10-19-39-20-12-21-40(23-22-39)36(44)48-32-15-14-27(4)34(49-33(43)24-29(41)16-18-38(32,7)46)26(3)13-11-17-37(6,45)25-31-35(47-31)28(5)30(42)9-2/h11,13-15,17,27-32,34-35,41-42,45-46H,8-10,12,16,18-25H2,1-7H3.

What are the key properties of [7,10-dihydroxy-2-[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-butyl-1,4-diazepane-1-carboxylate?

[7,10-dihydroxy-2-[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-butyl-1,4-diazepane-1-carboxylate has a molecular weight of 692.93 g/mol, XLogP of 4.52, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7,10-dihydroxy-2-[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-butyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 85117995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).