[(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C31H49NO9 — CID 22186059

About [(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 22186059) has the molecular formula C31H49NO9 and a molecular weight of 579.73 g/mol. Its IUPAC name is [(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

• Compound Name: [(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• PubChem CID: 22186059
• Molecular Formula: C31H49NO9
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.34
• IUPAC Name: [(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• SMILES: CCC(OC(N)=O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C\C1C
• InChI: InChI=1S/C31H49NO9/c1-8-24(40-30(32)36)21(5)29-25(39-29)16-18(2)10-9-11-19(3)28-20(4)12-13-26(38-22(6)33)31(7,37)15-14-23(34)17-27(35)41-28/h9-13,18,20-21,23-26,28-29,34,37H,8,14-17H2,1-7H3,(H2,32,36)/b10-9+,13-12-,19-11+
• InChIKey: LNNSATFXYCHFEU-OUEVBENVSA-N
• XLogP: 4.12
• TPSA: 157.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The IUPAC name of [(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 22186059) is [(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

What is the SMILES notation for [(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The canonical SMILES for [(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCC(OC(N)=O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C\C1C.

What is the InChIKey of [(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The InChIKey is LNNSATFXYCHFEU-OUEVBENVSA-N. The full InChI is InChI=1S/C31H49NO9/c1-8-24(40-30(32)36)21(5)29-25(39-29)16-18(2)10-9-11-19(3)28-20(4)12-13-26(38-22(6)33)31(7,37)15-14-23(34)17-27(35)41-28/h9-13,18,20-21,23-26,28-29,34,37H,8,14-17H2,1-7H3,(H2,32,36)/b10-9+,13-12-,19-11+.

What are the key properties of [(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

[(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 579.73 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 22186059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).