[4-[6-(2-amino-3-hydroxypropanoyl)oxy-15-ethyl-14-[(E)-2-formyloxy-3-methoxyprop-1-enyl]-4,5-dimethoxy-12-oxo-13-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),14-hexaen-17-yl]-2-methoxyphenyl] 2-amino-3-hydroxypropanoate

C37H41N3O14 — CID 142859272

About [4-[6-(2-amino-3-hydroxypropanoyl)oxy-15-ethyl-14-[(E)-2-formyloxy-3-methoxyprop-1-enyl]-4,5-dimethoxy-12-oxo-13-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),14-hexaen-17-yl]-2-methoxyphenyl] 2-amino-3-hydroxypropanoate

[4-[6-(2-amino-3-hydroxypropanoyl)oxy-15-ethyl-14-[(E)-2-formyloxy-3-methoxyprop-1-enyl]-4,5-dimethoxy-12-oxo-13-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),14-hexaen-17-yl]-2-methoxyphenyl] 2-amino-3-hydroxypropanoate (PubChem CID 142859272) has the molecular formula C37H41N3O14 and a molecular weight of 751.74 g/mol. Its IUPAC name is [4-[6-(2-amino-3-hydroxypropanoyl)oxy-15-ethyl-14-[(E)-2-formyloxy-3-methoxyprop-1-enyl]-4,5-dimethoxy-12-oxo-13-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),14-hexaen-17-yl]-2-methoxyphenyl] 2-amino-3-hydroxypropanoate.

Molecular Properties

• Compound Name: [4-[6-(2-amino-3-hydroxypropanoyl)oxy-15-ethyl-14-[(E)-2-formyloxy-3-methoxyprop-1-enyl]-4,5-dimethoxy-12-oxo-13-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),14-hexaen-17-yl]-2-methoxyphenyl] 2-amino-3-hydroxypropanoate
• PubChem CID: 142859272
• Molecular Formula: C37H41N3O14
• Molecular Weight: 751.74 g/mol
• Exact Mass: 751.26
• IUPAC Name: [4-[6-(2-amino-3-hydroxypropanoyl)oxy-15-ethyl-14-[(E)-2-formyloxy-3-methoxyprop-1-enyl]-4,5-dimethoxy-12-oxo-13-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),14-hexaen-17-yl]-2-methoxyphenyl] 2-amino-3-hydroxypropanoate
• SMILES: CCc1c(/C=C(\COC)OC=O)oc(=O)c2c1c(-c1ccc(OC(=O)C(N)CO)c(OC)c1)c1n2CCc2c-1cc(OC)c(OC)c2OC(=O)C(N)CO
• InChI: InChI=1S/C37H41N3O14/c1-6-20-26(12-19(16-47-2)51-17-43)53-37(46)32-30(20)29(18-7-8-25(27(11-18)48-3)52-35(44)23(38)14-41)31-22-13-28(49-4)34(50-5)33(21(22)9-10-40(31)32)54-36(45)24(39)15-42/h7-8,11-13,17,23-24,41-42H,6,9-10,14-16,38-39H2,1-5H3/b19-12+
• InChIKey: LVCULYIDOOZKOF-XDHOZWIPSA-N
• XLogP: 1.68
• TPSA: 243.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.74
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-amino-3-hydroxypropanoyl)oxy-15-ethyl-14-[(E)-2-formyloxy-3-methoxyprop-1-enyl]-4,5-dimethoxy-12-oxo-13-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),14-hexaen-17-yl]-2-methoxyphenyl] 2-amino-3-hydroxypropanoate?

The IUPAC name of [4-[6-(2-amino-3-hydroxypropanoyl)oxy-15-ethyl-14-[(E)-2-formyloxy-3-methoxyprop-1-enyl]-4,5-dimethoxy-12-oxo-13-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),14-hexaen-17-yl]-2-methoxyphenyl] 2-amino-3-hydroxypropanoate (CID 142859272) is [4-[6-(2-amino-3-hydroxypropanoyl)oxy-15-ethyl-14-[(E)-2-formyloxy-3-methoxyprop-1-enyl]-4,5-dimethoxy-12-oxo-13-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),14-hexaen-17-yl]-2-methoxyphenyl] 2-amino-3-hydroxypropanoate.

What is the SMILES notation for [4-[6-(2-amino-3-hydroxypropanoyl)oxy-15-ethyl-14-[(E)-2-formyloxy-3-methoxyprop-1-enyl]-4,5-dimethoxy-12-oxo-13-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),14-hexaen-17-yl]-2-methoxyphenyl] 2-amino-3-hydroxypropanoate?

The canonical SMILES for [4-[6-(2-amino-3-hydroxypropanoyl)oxy-15-ethyl-14-[(E)-2-formyloxy-3-methoxyprop-1-enyl]-4,5-dimethoxy-12-oxo-13-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),14-hexaen-17-yl]-2-methoxyphenyl] 2-amino-3-hydroxypropanoate is CCc1c(/C=C(\COC)OC=O)oc(=O)c2c1c(-c1ccc(OC(=O)C(N)CO)c(OC)c1)c1n2CCc2c-1cc(OC)c(OC)c2OC(=O)C(N)CO.

What is the InChIKey of [4-[6-(2-amino-3-hydroxypropanoyl)oxy-15-ethyl-14-[(E)-2-formyloxy-3-methoxyprop-1-enyl]-4,5-dimethoxy-12-oxo-13-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),14-hexaen-17-yl]-2-methoxyphenyl] 2-amino-3-hydroxypropanoate?

The InChIKey is LVCULYIDOOZKOF-XDHOZWIPSA-N. The full InChI is InChI=1S/C37H41N3O14/c1-6-20-26(12-19(16-47-2)51-17-43)53-37(46)32-30(20)29(18-7-8-25(27(11-18)48-3)52-35(44)23(38)14-41)31-22-13-28(49-4)34(50-5)33(21(22)9-10-40(31)32)54-36(45)24(39)15-42/h7-8,11-13,17,23-24,41-42H,6,9-10,14-16,38-39H2,1-5H3/b19-12+.

What are the key properties of [4-[6-(2-amino-3-hydroxypropanoyl)oxy-15-ethyl-14-[(E)-2-formyloxy-3-methoxyprop-1-enyl]-4,5-dimethoxy-12-oxo-13-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),14-hexaen-17-yl]-2-methoxyphenyl] 2-amino-3-hydroxypropanoate?

[4-[6-(2-amino-3-hydroxypropanoyl)oxy-15-ethyl-14-[(E)-2-formyloxy-3-methoxyprop-1-enyl]-4,5-dimethoxy-12-oxo-13-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),14-hexaen-17-yl]-2-methoxyphenyl] 2-amino-3-hydroxypropanoate has a molecular weight of 751.74 g/mol, XLogP of 1.68, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-(2-amino-3-hydroxypropanoyl)oxy-15-ethyl-14-[(E)-2-formyloxy-3-methoxyprop-1-enyl]-4,5-dimethoxy-12-oxo-13-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),14-hexaen-17-yl]-2-methoxyphenyl] 2-amino-3-hydroxypropanoate is sourced from PubChem (CID 142859272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).