[4-[7-[(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

C47H41N3O10 — CID 58685368

About [4-[7-[(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-[(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 58685368) has the molecular formula C47H41N3O10 and a molecular weight of 807.86 g/mol. Its IUPAC name is [4-[7-[(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-[(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: 58685368
• Molecular Formula: C47H41N3O10
• Molecular Weight: 807.86 g/mol
• Exact Mass: 807.28
• IUPAC Name: [4-[7-[(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: COc1cc2ccn3c(c(-c4ccc(OC(=O)[C@@H](N)Cc5ccccc5)c(OC)c4)c4c5cc(OC)c(OC(=O)[C@@H](N)Cc6ccccc6)cc5oc(=O)c43)c2cc1OC
• InChI: InChI=1S/C47H41N3O10/c1-54-36-22-29(15-16-34(36)58-45(51)32(48)19-26-11-7-5-8-12-26)41-42-31-24-39(57-4)40(60-46(52)33(49)20-27-13-9-6-10-14-27)25-35(31)59-47(53)44(42)50-18-17-28-21-37(55-2)38(56-3)23-30(28)43(41)50/h5-18,21-25,32-33H,19-20,48-49H2,1-4H3/t32-,33-/m0/s1
• InChIKey: VSYJIBBUDGJVJL-LQJZCPKCSA-N
• XLogP: 7.00
• TPSA: 176.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.86
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[(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-[(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 58685368) is [4-[7-[(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-[(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-[(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 COc1cc2ccn3c(c(-c4ccc(OC(=O)[C@@H](N)Cc5ccccc5)c(OC)c4)c4c5cc(OC)c(OC(=O)[C@@H](N)Cc6ccccc6)cc5oc(=O)c43)c2cc1OC.

What is the InChIKey of [4-[7-[(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 VSYJIBBUDGJVJL-LQJZCPKCSA-N. The full InChI is InChI=1S/C47H41N3O10/c1-54-36-22-29(15-16-34(36)58-45(51)32(48)19-26-11-7-5-8-12-26)41-42-31-24-39(57-4)40(60-46(52)33(49)20-27-13-9-6-10-14-27)25-35(31)59-47(53)44(42)50-18-17-28-21-37(55-2)38(56-3)23-30(28)43(41)50/h5-18,21-25,32-33H,19-20,48-49H2,1-4H3/t32-,33-/m0/s1.

What are the key properties of [4-[7-[(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-[(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 807.86 g/mol, XLogP of 7.00, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-[(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 58685368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).