[(4E)-7-[2-(ethylamino)ethylcarbamoyloxy]-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] acetate

C35H58N2O10 — CID 163778933

About [(4E)-7-[2-(ethylamino)ethylcarbamoyloxy]-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] acetate

[(4E)-7-[2-(ethylamino)ethylcarbamoyloxy]-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] acetate (PubChem CID 163778933) has the molecular formula C35H58N2O10 and a molecular weight of 666.85 g/mol. Its IUPAC name is [(4E)-7-[2-(ethylamino)ethylcarbamoyloxy]-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] acetate.

Molecular Properties

• Compound Name: [(4E)-7-[2-(ethylamino)ethylcarbamoyloxy]-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] acetate
• PubChem CID: 163778933
• Molecular Formula: C35H58N2O10
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.41
• IUPAC Name: [(4E)-7-[2-(ethylamino)ethylcarbamoyloxy]-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] acetate
• SMILES: CCNCCNC(=O)OC1(C)CCC(O)CC(=O)OC(/C(C)=C/C=C/C(C)(O)CC2OC2C(C)C(O)CC)C(C)/C=C/C1OC(C)=O
• InChI: InChI=1S/C35H58N2O10/c1-9-27(40)24(5)32-28(45-32)21-34(7,43)16-11-12-22(3)31-23(4)13-14-29(44-25(6)38)35(8,17-15-26(39)20-30(41)46-31)47-33(42)37-19-18-36-10-2/h11-14,16,23-24,26-29,31-32,36,39-40,43H,9-10,15,17-21H2,1-8H3,(H,37,42)/b14-13+,16-11+,22-12+
• InChIKey: MMXOVSHIZOOWLA-FWTMZHIBSA-N
• XLogP: 3.48
• TPSA: 176.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(4E)-7-[2-(ethylamino)ethylcarbamoyloxy]-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] acetate?

The IUPAC name of [(4E)-7-[2-(ethylamino)ethylcarbamoyloxy]-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] acetate (CID 163778933) is [(4E)-7-[2-(ethylamino)ethylcarbamoyloxy]-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] acetate.

What is the SMILES notation for [(4E)-7-[2-(ethylamino)ethylcarbamoyloxy]-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] acetate?

The canonical SMILES for [(4E)-7-[2-(ethylamino)ethylcarbamoyloxy]-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] acetate is CCNCCNC(=O)OC1(C)CCC(O)CC(=O)OC(/C(C)=C/C=C/C(C)(O)CC2OC2C(C)C(O)CC)C(C)/C=C/C1OC(C)=O.

What is the InChIKey of [(4E)-7-[2-(ethylamino)ethylcarbamoyloxy]-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] acetate?

The InChIKey is MMXOVSHIZOOWLA-FWTMZHIBSA-N. The full InChI is InChI=1S/C35H58N2O10/c1-9-27(40)24(5)32-28(45-32)21-34(7,43)16-11-12-22(3)31-23(4)13-14-29(44-25(6)38)35(8,17-15-26(39)20-30(41)46-31)47-33(42)37-19-18-36-10-2/h11-14,16,23-24,26-29,31-32,36,39-40,43H,9-10,15,17-21H2,1-8H3,(H,37,42)/b14-13+,16-11+,22-12+.

What are the key properties of [(4E)-7-[2-(ethylamino)ethylcarbamoyloxy]-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] acetate?

[(4E)-7-[2-(ethylamino)ethylcarbamoyloxy]-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] acetate has a molecular weight of 666.85 g/mol, XLogP of 3.48, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-7-[2-(ethylamino)ethylcarbamoyloxy]-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] acetate is sourced from PubChem (CID 163778933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).