benzyl N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]carbamate

C36H42N4O8 — CID 173497951

About benzyl N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]carbamate

benzyl N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]carbamate (PubChem CID 173497951) has the molecular formula C36H42N4O8 and a molecular weight of 658.75 g/mol. Its IUPAC name is benzyl N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]carbamate
• PubChem CID: 173497951
• Molecular Formula: C36H42N4O8
• Molecular Weight: 658.75 g/mol
• Exact Mass: 658.30
• IUPAC Name: benzyl N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]carbamate
• SMILES: COc1c(C)c(OC)c2c(c1O)[C@H]1[C@@H]3Cc4c(OC)c(C)c(CO)c(O)c4[C@H](CNC(=O)OCc4ccccc4)N3[C@@H](C#N)[C@@H](C2)N1C
• InChI: InChI=1S/C36H42N4O8/c1-18-23(16-41)31(42)28-21(33(18)45-4)13-25-30-29-22(34(46-5)19(2)35(47-6)32(29)43)12-24(39(30)3)26(14-37)40(25)27(28)15-38-36(44)48-17-20-10-8-7-9-11-20/h7-11,24-27,30,41-43H,12-13,15-17H2,1-6H3,(H,38,44)/t24-,25+,26+,27+,30-/m1/s1
• InChIKey: OTLLHMGPENLWIJ-OEWIYAAESA-N
• XLogP: 3.93
• TPSA: 156.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.75
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]carbamate?

The IUPAC name of benzyl N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]carbamate (CID 173497951) is benzyl N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]carbamate.

What is the SMILES notation for benzyl N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]carbamate?

The canonical SMILES for benzyl N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]carbamate is COc1c(C)c(OC)c2c(c1O)[C@H]1[C@@H]3Cc4c(OC)c(C)c(CO)c(O)c4[C@H](CNC(=O)OCc4ccccc4)N3[C@@H](C#N)[C@@H](C2)N1C.

What is the InChIKey of benzyl N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]carbamate?

The InChIKey is OTLLHMGPENLWIJ-OEWIYAAESA-N. The full InChI is InChI=1S/C36H42N4O8/c1-18-23(16-41)31(42)28-21(33(18)45-4)13-25-30-29-22(34(46-5)19(2)35(47-6)32(29)43)12-24(39(30)3)26(14-37)40(25)27(28)15-38-36(44)48-17-20-10-8-7-9-11-20/h7-11,24-27,30,41-43H,12-13,15-17H2,1-6H3,(H,38,44)/t24-,25+,26+,27+,30-/m1/s1.

What are the key properties of benzyl N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]carbamate?

benzyl N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]carbamate has a molecular weight of 658.75 g/mol, XLogP of 3.93, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-7-(hydroxymethyl)-5,16,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-10-yl]methyl]carbamate is sourced from PubChem (CID 173497951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).