N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2,2-dimethoxypropanamide

C31H36N4O9 — CID 102008849

About N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2,2-dimethoxypropanamide

N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2,2-dimethoxypropanamide (PubChem CID 102008849) has the molecular formula C31H36N4O9 and a molecular weight of 608.65 g/mol. Its IUPAC name is N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2,2-dimethoxypropanamide.

Molecular Properties

• Compound Name: N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2,2-dimethoxypropanamide
• PubChem CID: 102008849
• Molecular Formula: C31H36N4O9
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.25
• IUPAC Name: N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2,2-dimethoxypropanamide
• SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)C(C)(OC)OC)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C31H36N4O9/c1-13-24(36)15-10-18-23-22-16(25(37)14(2)29(42-6)27(22)39)9-17(34(23)4)19(11-32)35(18)20(21(15)26(38)28(13)41-5)12-33-30(40)31(3,43-7)44-8/h17-20,23H,9-10,12H2,1-8H3,(H,33,40)/t17-,18-,19-,20-,23-/m0/s1
• InChIKey: TZGPENXCQGCHAY-LUVDPRQJSA-N
• XLogP: 0.27
• TPSA: 164.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2,2-dimethoxypropanamide?

The IUPAC name of N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2,2-dimethoxypropanamide (CID 102008849) is N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2,2-dimethoxypropanamide.

What is the SMILES notation for N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2,2-dimethoxypropanamide?

The canonical SMILES for N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2,2-dimethoxypropanamide is COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)C(C)(OC)OC)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2,2-dimethoxypropanamide?

The InChIKey is TZGPENXCQGCHAY-LUVDPRQJSA-N. The full InChI is InChI=1S/C31H36N4O9/c1-13-24(36)15-10-18-23-22-16(25(37)14(2)29(42-6)27(22)39)9-17(34(23)4)19(11-32)35(18)20(21(15)26(38)28(13)41-5)12-33-30(40)31(3,43-7)44-8/h17-20,23H,9-10,12H2,1-8H3,(H,33,40)/t17-,18-,19-,20-,23-/m0/s1.

What are the key properties of N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2,2-dimethoxypropanamide?

N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2,2-dimethoxypropanamide has a molecular weight of 608.65 g/mol, XLogP of 0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2,2-dimethoxypropanamide is sourced from PubChem (CID 102008849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).