[4-[7,17-bis[[(2S)-2-aminopropanoyl]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-octaen-12-yl]-2-methoxyphenyl] (2S)-2-aminopropanoate

C37H38N4O11 — CID 58685353

About [4-[7,17-bis[[(2S)-2-aminopropanoyl]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-octaen-12-yl]-2-methoxyphenyl] (2S)-2-aminopropanoate

[4-[7,17-bis[[(2S)-2-aminopropanoyl]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-octaen-12-yl]-2-methoxyphenyl] (2S)-2-aminopropanoate (PubChem CID 58685353) has the molecular formula C37H38N4O11 and a molecular weight of 714.73 g/mol. Its IUPAC name is [4-[7,17-bis[[(2S)-2-aminopropanoyl]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-octaen-12-yl]-2-methoxyphenyl] (2S)-2-aminopropanoate.

Molecular Properties

• Compound Name: [4-[7,17-bis[[(2S)-2-aminopropanoyl]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-octaen-12-yl]-2-methoxyphenyl] (2S)-2-aminopropanoate
• PubChem CID: 58685353
• Molecular Formula: C37H38N4O11
• Molecular Weight: 714.73 g/mol
• Exact Mass: 714.25
• IUPAC Name: [4-[7,17-bis[[(2S)-2-aminopropanoyl]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-octaen-12-yl]-2-methoxyphenyl] (2S)-2-aminopropanoate
• SMILES: COc1cc(-c2c3n(c4c(=O)oc5cc(OC(=O)[C@H](C)N)c(OC)cc5c24)CCc2cc(OC(=O)[C@H](C)N)c(OC)cc2-3)ccc1OC(=O)[C@H](C)N
• InChI: InChI=1S/C37H38N4O11/c1-16(38)34(42)49-23-8-7-20(12-25(23)46-4)30-31-22-14-27(48-6)29(52-36(44)18(3)40)15-24(22)50-37(45)33(31)41-10-9-19-11-28(51-35(43)17(2)39)26(47-5)13-21(19)32(30)41/h7-8,11-18H,9-10,38-40H2,1-6H3/t16-,17-,18-/m0/s1
• InChIKey: DLRWRQXZBWXVEY-BZSNNMDCSA-N
• XLogP: 3.42
• TPSA: 219.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.73
LogP ≤ 5	3.42
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-[7,17-bis[[(2S)-2-aminopropanoyl]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-octaen-12-yl]-2-methoxyphenyl] (2S)-2-aminopropanoate?

The IUPAC name of [4-[7,17-bis[[(2S)-2-aminopropanoyl]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-octaen-12-yl]-2-methoxyphenyl] (2S)-2-aminopropanoate (CID 58685353) is [4-[7,17-bis[[(2S)-2-aminopropanoyl]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-octaen-12-yl]-2-methoxyphenyl] (2S)-2-aminopropanoate.

What is the SMILES notation for [4-[7,17-bis[[(2S)-2-aminopropanoyl]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-octaen-12-yl]-2-methoxyphenyl] (2S)-2-aminopropanoate?

The canonical SMILES for [4-[7,17-bis[[(2S)-2-aminopropanoyl]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-octaen-12-yl]-2-methoxyphenyl] (2S)-2-aminopropanoate is COc1cc(-c2c3n(c4c(=O)oc5cc(OC(=O)[C@H](C)N)c(OC)cc5c24)CCc2cc(OC(=O)[C@H](C)N)c(OC)cc2-3)ccc1OC(=O)[C@H](C)N.

What is the InChIKey of [4-[7,17-bis[[(2S)-2-aminopropanoyl]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-octaen-12-yl]-2-methoxyphenyl] (2S)-2-aminopropanoate?

The InChIKey is DLRWRQXZBWXVEY-BZSNNMDCSA-N. The full InChI is InChI=1S/C37H38N4O11/c1-16(38)34(42)49-23-8-7-20(12-25(23)46-4)30-31-22-14-27(48-6)29(52-36(44)18(3)40)15-24(22)50-37(45)33(31)41-10-9-19-11-28(51-35(43)17(2)39)26(47-5)13-21(19)32(30)41/h7-8,11-18H,9-10,38-40H2,1-6H3/t16-,17-,18-/m0/s1.

What are the key properties of [4-[7,17-bis[[(2S)-2-aminopropanoyl]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-octaen-12-yl]-2-methoxyphenyl] (2S)-2-aminopropanoate?

[4-[7,17-bis[[(2S)-2-aminopropanoyl]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-octaen-12-yl]-2-methoxyphenyl] (2S)-2-aminopropanoate has a molecular weight of 714.73 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7,17-bis[[(2S)-2-aminopropanoyl]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-octaen-12-yl]-2-methoxyphenyl] (2S)-2-aminopropanoate is sourced from PubChem (CID 58685353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).