[4-[7-(2-aminoacetyl)oxy-17-(2-amino-3-phenylpropanoyl)oxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] 2-amino-3-phenylpropanoate

C48H42N4O11 — CID 142859205

About [4-[7-(2-aminoacetyl)oxy-17-(2-amino-3-phenylpropanoyl)oxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] 2-amino-3-phenylpropanoate

[4-[7-(2-aminoacetyl)oxy-17-(2-amino-3-phenylpropanoyl)oxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] 2-amino-3-phenylpropanoate (PubChem CID 142859205) has the molecular formula C48H42N4O11 and a molecular weight of 850.88 g/mol. Its IUPAC name is [4-[7-(2-aminoacetyl)oxy-17-(2-amino-3-phenylpropanoyl)oxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] 2-amino-3-phenylpropanoate.

Molecular Properties

• Compound Name: [4-[7-(2-aminoacetyl)oxy-17-(2-amino-3-phenylpropanoyl)oxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] 2-amino-3-phenylpropanoate
• PubChem CID: 142859205
• Molecular Formula: C48H42N4O11
• Molecular Weight: 850.88 g/mol
• Exact Mass: 850.29
• IUPAC Name: [4-[7-(2-aminoacetyl)oxy-17-(2-amino-3-phenylpropanoyl)oxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] 2-amino-3-phenylpropanoate
• SMILES: COc1cc2c(cc1OC(=O)CN)oc(=O)c1c2c(-c2ccc(OC(=O)C(N)Cc3ccccc3)c(OC)c2)c2c3cc(OC)c(OC(=O)C(N)Cc4ccccc4)cc3ccn21
• InChI: InChI=1S/C48H42N4O11/c1-57-36-21-29(14-15-34(36)61-46(54)32(50)18-26-10-6-4-7-11-26)42-43-31-23-38(59-3)40(60-41(53)25-49)24-35(31)62-48(56)45(43)52-17-16-28-20-39(37(58-2)22-30(28)44(42)52)63-47(55)33(51)19-27-12-8-5-9-13-27/h4-17,20-24,32-33H,18-19,25,49-51H2,1-3H3
• InChIKey: MVXUKMMQPFWYSZ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 219.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.88
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[7-(2-aminoacetyl)oxy-17-(2-amino-3-phenylpropanoyl)oxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] 2-amino-3-phenylpropanoate?

The IUPAC name of [4-[7-(2-aminoacetyl)oxy-17-(2-amino-3-phenylpropanoyl)oxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] 2-amino-3-phenylpropanoate (CID 142859205) is [4-[7-(2-aminoacetyl)oxy-17-(2-amino-3-phenylpropanoyl)oxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] 2-amino-3-phenylpropanoate.

What is the SMILES notation for [4-[7-(2-aminoacetyl)oxy-17-(2-amino-3-phenylpropanoyl)oxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] 2-amino-3-phenylpropanoate?

The canonical SMILES for [4-[7-(2-aminoacetyl)oxy-17-(2-amino-3-phenylpropanoyl)oxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] 2-amino-3-phenylpropanoate is COc1cc2c(cc1OC(=O)CN)oc(=O)c1c2c(-c2ccc(OC(=O)C(N)Cc3ccccc3)c(OC)c2)c2c3cc(OC)c(OC(=O)C(N)Cc4ccccc4)cc3ccn21.

What is the InChIKey of [4-[7-(2-aminoacetyl)oxy-17-(2-amino-3-phenylpropanoyl)oxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] 2-amino-3-phenylpropanoate?

The InChIKey is MVXUKMMQPFWYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N4O11/c1-57-36-21-29(14-15-34(36)61-46(54)32(50)18-26-10-6-4-7-11-26)42-43-31-23-38(59-3)40(60-41(53)25-49)24-35(31)62-48(56)45(43)52-17-16-28-20-39(37(58-2)22-30(28)44(42)52)63-47(55)33(51)19-27-12-8-5-9-13-27/h4-17,20-24,32-33H,18-19,25,49-51H2,1-3H3.

What are the key properties of [4-[7-(2-aminoacetyl)oxy-17-(2-amino-3-phenylpropanoyl)oxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] 2-amino-3-phenylpropanoate?

[4-[7-(2-aminoacetyl)oxy-17-(2-amino-3-phenylpropanoyl)oxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] 2-amino-3-phenylpropanoate has a molecular weight of 850.88 g/mol, XLogP of 5.86, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-(2-aminoacetyl)oxy-17-(2-amino-3-phenylpropanoyl)oxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] 2-amino-3-phenylpropanoate is sourced from PubChem (CID 142859205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).