[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] N-(3-morpholin-4-ylpropyl)carbamate

C36H60N2O10 — CID 91157566

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] N-(3-morpholin-4-ylpropyl)carbamate

[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] N-(3-morpholin-4-ylpropyl)carbamate (PubChem CID 91157566) has the molecular formula C36H60N2O10 and a molecular weight of 680.88 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] N-(3-morpholin-4-ylpropyl)carbamate.

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] N-(3-morpholin-4-ylpropyl)carbamate
• PubChem CID: 91157566
• Molecular Formula: C36H60N2O10
• Molecular Weight: 680.88 g/mol
• Exact Mass: 680.42
• 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] N-(3-morpholin-4-ylpropyl)carbamate
• SMILES: CCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCCCN2CCOCC2)C=CC1C
• InChI: InChI=1S/C36H60N2O10/c1-7-28(40)26(4)33-29(46-33)23-35(5,43)14-8-10-24(2)32-25(3)11-12-30(36(6,44)15-13-27(39)22-31(41)48-32)47-34(42)37-16-9-17-38-18-20-45-21-19-38/h8,10-12,14,25-30,32-33,39-40,43-44H,7,9,13,15-23H2,1-6H3,(H,37,42)
• InChIKey: QSIGQAAGFOWZOX-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 170.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.88
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 [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] N-(3-morpholin-4-ylpropyl)carbamate?

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] N-(3-morpholin-4-ylpropyl)carbamate (CID 91157566) 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] N-(3-morpholin-4-ylpropyl)carbamate.

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] N-(3-morpholin-4-ylpropyl)carbamate?

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] N-(3-morpholin-4-ylpropyl)carbamate is CCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCCCN2CCOCC2)C=CC1C.

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] N-(3-morpholin-4-ylpropyl)carbamate?

The InChIKey is QSIGQAAGFOWZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N2O10/c1-7-28(40)26(4)33-29(46-33)23-35(5,43)14-8-10-24(2)32-25(3)11-12-30(36(6,44)15-13-27(39)22-31(41)48-32)47-34(42)37-16-9-17-38-18-20-45-21-19-38/h8,10-12,14,25-30,32-33,39-40,43-44H,7,9,13,15-23H2,1-6H3,(H,37,42).

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] N-(3-morpholin-4-ylpropyl)carbamate?

[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] N-(3-morpholin-4-ylpropyl)carbamate has a molecular weight of 680.88 g/mol, XLogP of 3.02, 13 rotatable bonds, 5 hydrogen bond donors, and 11 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] N-(3-morpholin-4-ylpropyl)carbamate is sourced from PubChem (CID 91157566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).