[(4E)-7,10-dihydroxy-2-[(2E,5E)-8-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-7-methyl-8-(3-pyrrolidin-1-ylpropylcarbamoyloxy)octa-2,5-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] formate;ethane

C41H70N2O10 — CID 143547322

About [(4E)-7,10-dihydroxy-2-[(2E,5E)-8-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-7-methyl-8-(3-pyrrolidin-1-ylpropylcarbamoyloxy)octa-2,5-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] formate;ethane

[(4E)-7,10-dihydroxy-2-[(2E,5E)-8-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-7-methyl-8-(3-pyrrolidin-1-ylpropylcarbamoyloxy)octa-2,5-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] formate;ethane (PubChem CID 143547322) has the molecular formula C41H70N2O10 and a molecular weight of 751.02 g/mol. Its IUPAC name is [(4E)-7,10-dihydroxy-2-[(2E,5E)-8-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-7-methyl-8-(3-pyrrolidin-1-ylpropylcarbamoyloxy)octa-2,5-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] formate;ethane.

Molecular Properties

• Compound Name: [(4E)-7,10-dihydroxy-2-[(2E,5E)-8-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-7-methyl-8-(3-pyrrolidin-1-ylpropylcarbamoyloxy)octa-2,5-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] formate;ethane
• PubChem CID: 143547322
• Molecular Formula: C41H70N2O10
• Molecular Weight: 751.02 g/mol
• Exact Mass: 750.50
• IUPAC Name: [(4E)-7,10-dihydroxy-2-[(2E,5E)-8-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-7-methyl-8-(3-pyrrolidin-1-ylpropylcarbamoyloxy)octa-2,5-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] formate;ethane
• SMILES: CC.CCC(OC)C(C)C1OC1C(OC(=O)NCCCN1CCCC1)C(C)/C=C/C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC=O)/C=C/C1C
• InChI: InChI=1S/C39H64N2O10.C2H6/c1-8-31(47-7)29(5)36-37(50-36)35(51-38(45)40-20-13-23-41-21-11-12-22-41)27(3)15-10-9-14-26(2)34-28(4)16-17-32(48-25-42)39(6,46)19-18-30(43)24-33(44)49-34;1-2/h10,14-17,25,27-32,34-37,43,46H,8-9,11-13,18-24H2,1-7H3,(H,40,45);1-2H3/b15-10+,17-16+,26-14+
• InChIKey: NBPWBOXPRKCHNE-CPRWRQJYSA-N
• XLogP: 5.89
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.02
LogP ≤ 5	5.89
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,5E)-8-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-7-methyl-8-(3-pyrrolidin-1-ylpropylcarbamoyloxy)octa-2,5-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] formate;ethane?

The IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,5E)-8-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-7-methyl-8-(3-pyrrolidin-1-ylpropylcarbamoyloxy)octa-2,5-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] formate;ethane (CID 143547322) is [(4E)-7,10-dihydroxy-2-[(2E,5E)-8-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-7-methyl-8-(3-pyrrolidin-1-ylpropylcarbamoyloxy)octa-2,5-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] formate;ethane.

What is the SMILES notation for [(4E)-7,10-dihydroxy-2-[(2E,5E)-8-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-7-methyl-8-(3-pyrrolidin-1-ylpropylcarbamoyloxy)octa-2,5-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] formate;ethane?

The canonical SMILES for [(4E)-7,10-dihydroxy-2-[(2E,5E)-8-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-7-methyl-8-(3-pyrrolidin-1-ylpropylcarbamoyloxy)octa-2,5-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] formate;ethane is CC.CCC(OC)C(C)C1OC1C(OC(=O)NCCCN1CCCC1)C(C)/C=C/C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC=O)/C=C/C1C.

What is the InChIKey of [(4E)-7,10-dihydroxy-2-[(2E,5E)-8-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-7-methyl-8-(3-pyrrolidin-1-ylpropylcarbamoyloxy)octa-2,5-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] formate;ethane?

The InChIKey is NBPWBOXPRKCHNE-CPRWRQJYSA-N. The full InChI is InChI=1S/C39H64N2O10.C2H6/c1-8-31(47-7)29(5)36-37(50-36)35(51-38(45)40-20-13-23-41-21-11-12-22-41)27(3)15-10-9-14-26(2)34-28(4)16-17-32(48-25-42)39(6,46)19-18-30(43)24-33(44)49-34;1-2/h10,14-17,25,27-32,34-37,43,46H,8-9,11-13,18-24H2,1-7H3,(H,40,45);1-2H3/b15-10+,17-16+,26-14+;.

What are the key properties of [(4E)-7,10-dihydroxy-2-[(2E,5E)-8-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-7-methyl-8-(3-pyrrolidin-1-ylpropylcarbamoyloxy)octa-2,5-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] formate;ethane?

[(4E)-7,10-dihydroxy-2-[(2E,5E)-8-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-7-methyl-8-(3-pyrrolidin-1-ylpropylcarbamoyloxy)octa-2,5-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] formate;ethane has a molecular weight of 751.02 g/mol, XLogP of 5.89, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-7,10-dihydroxy-2-[(2E,5E)-8-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-7-methyl-8-(3-pyrrolidin-1-ylpropylcarbamoyloxy)octa-2,5-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] formate;ethane is sourced from PubChem (CID 143547322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).