[4-[7,18-bis[[(2S)-2-amino-3-phenylpropanoyl]oxy]-8,16,17-trimethoxy-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] (2S)-2-amino-3-phenylpropanoate

C56H50N4O12 — CID 58685320

About [4-[7,18-bis[[(2S)-2-amino-3-phenylpropanoyl]oxy]-8,16,17-trimethoxy-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] (2S)-2-amino-3-phenylpropanoate

[4-[7,18-bis[[(2S)-2-amino-3-phenylpropanoyl]oxy]-8,16,17-trimethoxy-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] (2S)-2-amino-3-phenylpropanoate (PubChem CID 58685320) has the molecular formula C56H50N4O12 and a molecular weight of 971.03 g/mol. Its IUPAC name is [4-[7,18-bis[[(2S)-2-amino-3-phenylpropanoyl]oxy]-8,16,17-trimethoxy-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] (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

• Compound Name: [4-[7,18-bis[[(2S)-2-amino-3-phenylpropanoyl]oxy]-8,16,17-trimethoxy-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] (2S)-2-amino-3-phenylpropanoate
• PubChem CID: 58685320
• Molecular Formula: C56H50N4O12
• Molecular Weight: 971.03 g/mol
• Exact Mass: 970.34
• IUPAC Name: [4-[7,18-bis[[(2S)-2-amino-3-phenylpropanoyl]oxy]-8,16,17-trimethoxy-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] (2S)-2-amino-3-phenylpropanoate
• SMILES: COc1cc(-c2c3c4cc(OC)c(OC(=O)[C@@H](N)Cc5ccccc5)cc4oc(=O)c3n3ccc4c(OC(=O)[C@@H](N)Cc5ccccc5)c(OC)c(OC)cc4c23)ccc1OC(=O)[C@@H](N)Cc1ccccc1
• InChI: InChI=1S/C56H50N4O12/c1-65-43-27-34(20-21-41(43)69-53(61)38(57)24-31-14-8-5-9-15-31)47-48-37-29-44(66-2)45(71-54(62)39(58)25-32-16-10-6-11-17-32)30-42(37)70-56(64)50(48)60-23-22-35-36(49(47)60)28-46(67-3)52(68-4)51(35)72-55(63)40(59)26-33-18-12-7-13-19-33/h5-23,27-30,38-40H,24-26,57-59H2,1-4H3/t38-,39-,40-/m0/s1
• InChIKey: FUXSHKKJJVNSLG-MXVPUGLGSA-N
• XLogP: 7.48
• TPSA: 228.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.03
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-[7,18-bis[[(2S)-2-amino-3-phenylpropanoyl]oxy]-8,16,17-trimethoxy-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] (2S)-2-amino-3-phenylpropanoate?

The IUPAC name of [4-[7,18-bis[[(2S)-2-amino-3-phenylpropanoyl]oxy]-8,16,17-trimethoxy-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] (2S)-2-amino-3-phenylpropanoate (CID 58685320) is [4-[7,18-bis[[(2S)-2-amino-3-phenylpropanoyl]oxy]-8,16,17-trimethoxy-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] (2S)-2-amino-3-phenylpropanoate.

What is the SMILES notation for [4-[7,18-bis[[(2S)-2-amino-3-phenylpropanoyl]oxy]-8,16,17-trimethoxy-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] (2S)-2-amino-3-phenylpropanoate?

The canonical SMILES for [4-[7,18-bis[[(2S)-2-amino-3-phenylpropanoyl]oxy]-8,16,17-trimethoxy-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] (2S)-2-amino-3-phenylpropanoate is COc1cc(-c2c3c4cc(OC)c(OC(=O)[C@@H](N)Cc5ccccc5)cc4oc(=O)c3n3ccc4c(OC(=O)[C@@H](N)Cc5ccccc5)c(OC)c(OC)cc4c23)ccc1OC(=O)[C@@H](N)Cc1ccccc1.

What is the InChIKey of [4-[7,18-bis[[(2S)-2-amino-3-phenylpropanoyl]oxy]-8,16,17-trimethoxy-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] (2S)-2-amino-3-phenylpropanoate?

The InChIKey is FUXSHKKJJVNSLG-MXVPUGLGSA-N. The full InChI is InChI=1S/C56H50N4O12/c1-65-43-27-34(20-21-41(43)69-53(61)38(57)24-31-14-8-5-9-15-31)47-48-37-29-44(66-2)45(71-54(62)39(58)25-32-16-10-6-11-17-32)30-42(37)70-56(64)50(48)60-23-22-35-36(49(47)60)28-46(67-3)52(68-4)51(35)72-55(63)40(59)26-33-18-12-7-13-19-33/h5-23,27-30,38-40H,24-26,57-59H2,1-4H3/t38-,39-,40-/m0/s1.

What are the key properties of [4-[7,18-bis[[(2S)-2-amino-3-phenylpropanoyl]oxy]-8,16,17-trimethoxy-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] (2S)-2-amino-3-phenylpropanoate?

[4-[7,18-bis[[(2S)-2-amino-3-phenylpropanoyl]oxy]-8,16,17-trimethoxy-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] (2S)-2-amino-3-phenylpropanoate has a molecular weight of 971.03 g/mol, XLogP of 7.48, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7,18-bis[[(2S)-2-amino-3-phenylpropanoyl]oxy]-8,16,17-trimethoxy-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] (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 58685320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).