N-[[(1R,2R,10R,13R)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide

C28H31N3O9 — CID 50918909

About N-[[(1R,2R,10R,13R)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide

N-[[(1R,2R,10R,13R)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide (PubChem CID 50918909) has the molecular formula C28H31N3O9 and a molecular weight of 553.57 g/mol. Its IUPAC name is N-[[(1R,2R,10R,13R)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide.

Molecular Properties

• Compound Name: N-[[(1R,2R,10R,13R)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide
• PubChem CID: 50918909
• Molecular Formula: C28H31N3O9
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.21
• IUPAC Name: N-[[(1R,2R,10R,13R)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide
• SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)C(C)=O)N1C[C@@H]3C(=O)c4c(O)c(C)c(OC)c(O)c4[C@H]([C@H]1C2)N3C
• InChI: InChI=1S/C28H31N3O9/c1-10-21(33)13-7-14-20-18-19(22(34)11(2)27(40-6)25(18)37)23(35)16(30(20)4)9-31(14)15(8-29-28(38)12(3)32)17(13)24(36)26(10)39-5/h14-16,20,34,37H,7-9H2,1-6H3,(H,29,38)/t14-,15+,16-,20+/m1/s1
• InChIKey: JRGSNFZUTBSLSG-ASKKUZCQSA-N
• XLogP: 0.48
• TPSA: 162.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,10R,13R)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide?

The IUPAC name of N-[[(1R,2R,10R,13R)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide (CID 50918909) is N-[[(1R,2R,10R,13R)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide.

What is the SMILES notation for N-[[(1R,2R,10R,13R)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide?

The canonical SMILES for N-[[(1R,2R,10R,13R)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide is COC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)C(C)=O)N1C[C@@H]3C(=O)c4c(O)c(C)c(OC)c(O)c4[C@H]([C@H]1C2)N3C.

What is the InChIKey of N-[[(1R,2R,10R,13R)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide?

The InChIKey is JRGSNFZUTBSLSG-ASKKUZCQSA-N. The full InChI is InChI=1S/C28H31N3O9/c1-10-21(33)13-7-14-20-18-19(22(34)11(2)27(40-6)25(18)37)23(35)16(30(20)4)9-31(14)15(8-29-28(38)12(3)32)17(13)24(36)26(10)39-5/h14-16,20,34,37H,7-9H2,1-6H3,(H,29,38)/t14-,15+,16-,20+/m1/s1.

What are the key properties of N-[[(1R,2R,10R,13R)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide?

N-[[(1R,2R,10R,13R)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide has a molecular weight of 553.57 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,2R,10R,13R)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide is sourced from PubChem (CID 50918909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).