[6-acetyloxy-10-hydroxy-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-7-yl] 4-ethyl-1,4-diazepane-1-carboxylate

C38H62N2O10 — CID 91267173

About [6-acetyloxy-10-hydroxy-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-7-yl] 4-ethyl-1,4-diazepane-1-carboxylate

[6-acetyloxy-10-hydroxy-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-7-yl] 4-ethyl-1,4-diazepane-1-carboxylate (PubChem CID 91267173) has the molecular formula C38H62N2O10 and a molecular weight of 706.92 g/mol. Its IUPAC name is [6-acetyloxy-10-hydroxy-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-7-yl] 4-ethyl-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: [6-acetyloxy-10-hydroxy-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-7-yl] 4-ethyl-1,4-diazepane-1-carboxylate
• PubChem CID: 91267173
• Molecular Formula: C38H62N2O10
• Molecular Weight: 706.92 g/mol
• Exact Mass: 706.44
• IUPAC Name: [6-acetyloxy-10-hydroxy-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-7-yl] 4-ethyl-1,4-diazepane-1-carboxylate
• SMILES: CCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(OC(=O)N2CCCN(CC)CC2)C(OC(C)=O)C=CC1C
• InChI: InChI=1S/C38H62N2O10/c1-9-30(43)27(5)35-31(48-35)24-37(7,46)17-11-13-25(3)34-26(4)14-15-32(47-28(6)41)38(8,18-16-29(42)23-33(44)49-34)50-36(45)40-20-12-19-39(10-2)21-22-40/h11,13-15,17,26-27,29-32,34-35,42-43,46H,9-10,12,16,18-24H2,1-8H3
• InChIKey: DAMAJDJBMRQZBA-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 158.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.92
LogP ≤ 5	4.31
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': '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 [6-acetyloxy-10-hydroxy-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-7-yl] 4-ethyl-1,4-diazepane-1-carboxylate?

The IUPAC name of [6-acetyloxy-10-hydroxy-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-7-yl] 4-ethyl-1,4-diazepane-1-carboxylate (CID 91267173) is [6-acetyloxy-10-hydroxy-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-7-yl] 4-ethyl-1,4-diazepane-1-carboxylate.

What is the SMILES notation for [6-acetyloxy-10-hydroxy-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-7-yl] 4-ethyl-1,4-diazepane-1-carboxylate?

The canonical SMILES for [6-acetyloxy-10-hydroxy-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-7-yl] 4-ethyl-1,4-diazepane-1-carboxylate is CCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(OC(=O)N2CCCN(CC)CC2)C(OC(C)=O)C=CC1C.

What is the InChIKey of [6-acetyloxy-10-hydroxy-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-7-yl] 4-ethyl-1,4-diazepane-1-carboxylate?

The InChIKey is DAMAJDJBMRQZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N2O10/c1-9-30(43)27(5)35-31(48-35)24-37(7,46)17-11-13-25(3)34-26(4)14-15-32(47-28(6)41)38(8,18-16-29(42)23-33(44)49-34)50-36(45)40-20-12-19-39(10-2)21-22-40/h11,13-15,17,26-27,29-32,34-35,42-43,46H,9-10,12,16,18-24H2,1-8H3.

What are the key properties of [6-acetyloxy-10-hydroxy-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-7-yl] 4-ethyl-1,4-diazepane-1-carboxylate?

[6-acetyloxy-10-hydroxy-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-7-yl] 4-ethyl-1,4-diazepane-1-carboxylate has a molecular weight of 706.92 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-acetyloxy-10-hydroxy-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-7-yl] 4-ethyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 91267173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).