[(1Z,6E)-7-chloro-1-[[2-[[(2Z,4E,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-methylcarbamate;ethane

C34H52ClN3O7 — CID 144749535

About [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4E,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-methylcarbamate;ethane

[(1Z,6E)-7-chloro-1-[[2-[[(2Z,4E,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-methylcarbamate;ethane (PubChem CID 144749535) has the molecular formula C34H52ClN3O7 and a molecular weight of 650.26 g/mol. Its IUPAC name is [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4E,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-methylcarbamate;ethane.

Molecular Properties

• Compound Name: [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4E,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-methylcarbamate;ethane
• PubChem CID: 144749535
• Molecular Formula: C34H52ClN3O7
• Molecular Weight: 650.26 g/mol
• Exact Mass: 649.35
• IUPAC Name: [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4E,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-methylcarbamate;ethane
• SMILES: CC.CNC(=O)OC(C/C=C\NC(=O)C(NC(=O)/C=C\C=C\C(C)=C\C(C)C1CC=C(OC)C(=O)O1)C(C)(C)C)C/C=C(\C)Cl
• InChI: InChI=1S/C32H46ClN3O7.C2H6/c1-21(20-22(2)25-17-18-26(41-8)30(39)43-25)12-9-10-14-27(37)36-28(32(4,5)6)29(38)35-19-11-13-24(16-15-23(3)33)42-31(40)34-7;1-2/h9-12,14-15,18-20,22,24-25,28H,13,16-17H2,1-8H3,(H,34,40)(H,35,38)(H,36,37);1-2H3/b12-9+,14-10-,19-11-,21-20+,23-15+
• InChIKey: SZZPTCSHUHGRCF-SESOKVMYSA-N
• XLogP: 6.36
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.26
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4E,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-methylcarbamate;ethane?

The IUPAC name of [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4E,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-methylcarbamate;ethane (CID 144749535) is [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4E,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-methylcarbamate;ethane.

What is the SMILES notation for [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4E,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-methylcarbamate;ethane?

The canonical SMILES for [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4E,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-methylcarbamate;ethane is CC.CNC(=O)OC(C/C=C\NC(=O)C(NC(=O)/C=C\C=C\C(C)=C\C(C)C1CC=C(OC)C(=O)O1)C(C)(C)C)C/C=C(\C)Cl.

What is the InChIKey of [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4E,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-methylcarbamate;ethane?

The InChIKey is SZZPTCSHUHGRCF-SESOKVMYSA-N. The full InChI is InChI=1S/C32H46ClN3O7.C2H6/c1-21(20-22(2)25-17-18-26(41-8)30(39)43-25)12-9-10-14-27(37)36-28(32(4,5)6)29(38)35-19-11-13-24(16-15-23(3)33)42-31(40)34-7;1-2/h9-12,14-15,18-20,22,24-25,28H,13,16-17H2,1-8H3,(H,34,40)(H,35,38)(H,36,37);1-2H3/b12-9+,14-10-,19-11-,21-20+,23-15+;.

What are the key properties of [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4E,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-methylcarbamate;ethane?

[(1Z,6E)-7-chloro-1-[[2-[[(2Z,4E,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-methylcarbamate;ethane has a molecular weight of 650.26 g/mol, XLogP of 6.36, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4E,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-methylcarbamate;ethane is sourced from PubChem (CID 144749535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).