propan-2-yl (1R,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaene-21-carboxylate

C39H48N2O10 — CID 122393718

About propan-2-yl (1R,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaene-21-carboxylate

propan-2-yl (1R,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaene-21-carboxylate (PubChem CID 122393718) has the molecular formula C39H48N2O10 and a molecular weight of 704.82 g/mol. Its IUPAC name is propan-2-yl (1R,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaene-21-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (1R,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaene-21-carboxylate
• PubChem CID: 122393718
• Molecular Formula: C39H48N2O10
• Molecular Weight: 704.82 g/mol
• Exact Mass: 704.33
• IUPAC Name: propan-2-yl (1R,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaene-21-carboxylate
• SMILES: COC1=C(C)C(OC)C2=C(C1OC)[C@H](COCc1ccccc1)N1C(=O)[C@H]3Cc4c(OC)c(C)c(OC)c(OC)c4[C@H](C1=C2)N3C(=O)OC(C)C
• InChI: InChI=1S/C39H48N2O10/c1-20(2)51-39(43)41-27-17-25-30(37(49-10)35(47-8)22(4)33(25)45-6)31(41)26-16-24-29(36(48-9)34(46-7)21(3)32(24)44-5)28(40(26)38(27)42)19-50-18-23-14-12-11-13-15-23/h11-16,20,27-28,31-32,36H,17-19H2,1-10H3/t27-,28+,31+,32?,36?/m1/s1
• InChIKey: VIGROHCYEBPABA-QXYXHSIASA-N
• XLogP: 5.42
• TPSA: 114.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.82
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaene-21-carboxylate?

The IUPAC name of propan-2-yl (1R,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaene-21-carboxylate (CID 122393718) is propan-2-yl (1R,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaene-21-carboxylate.

What is the SMILES notation for propan-2-yl (1R,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaene-21-carboxylate?

The canonical SMILES for propan-2-yl (1R,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaene-21-carboxylate is COC1=C(C)C(OC)C2=C(C1OC)[C@H](COCc1ccccc1)N1C(=O)[C@H]3Cc4c(OC)c(C)c(OC)c(OC)c4[C@H](C1=C2)N3C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (1R,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaene-21-carboxylate?

The InChIKey is VIGROHCYEBPABA-QXYXHSIASA-N. The full InChI is InChI=1S/C39H48N2O10/c1-20(2)51-39(43)41-27-17-25-30(37(49-10)35(47-8)22(4)33(25)45-6)31(41)26-16-24-29(36(48-9)34(46-7)21(3)32(24)44-5)28(40(26)38(27)42)19-50-18-23-14-12-11-13-15-23/h11-16,20,27-28,31-32,36H,17-19H2,1-10H3/t27-,28+,31+,32?,36?/m1/s1.

What are the key properties of propan-2-yl (1R,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaene-21-carboxylate?

propan-2-yl (1R,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaene-21-carboxylate has a molecular weight of 704.82 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (1R,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaene-21-carboxylate is sourced from PubChem (CID 122393718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).