N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-19-(methoxymethoxy)-6,17,18,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide;N-[[(1R,10R,12R,13S)-12-cyano-19-(methoxymethoxy)-6,7,17,18,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide

C59H70N8O11 — CID 157152820

About N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-19-(methoxymethoxy)-6,17,18,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide;N-[[(1R,10R,12R,13S)-12-cyano-19-(methoxymethoxy)-6,7,17,18,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide

N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-19-(methoxymethoxy)-6,17,18,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide;N-[[(1R,10R,12R,13S)-12-cyano-19-(methoxymethoxy)-6,7,17,18,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide (PubChem CID 157152820) has the molecular formula C59H70N8O11 and a molecular weight of 1067.25 g/mol. Its IUPAC name is N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-19-(methoxymethoxy)-6,17,18,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide;N-[[(1R,10R,12R,13S)-12-cyano-19-(methoxymethoxy)-6,7,17,18,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-19-(methoxymethoxy)-6,17,18,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide;N-[[(1R,10R,12R,13S)-12-cyano-19-(methoxymethoxy)-6,7,17,18,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide
• PubChem CID: 157152820
• Molecular Formula: C59H70N8O11
• Molecular Weight: 1067.25 g/mol
• Exact Mass: 1066.52
• IUPAC Name: N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-19-(methoxymethoxy)-6,17,18,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide;N-[[(1R,10R,12R,13S)-12-cyano-19-(methoxymethoxy)-6,7,17,18,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide
• SMILES: COCOc1c(C)c(C)cc2c1[C@@H]1C3CC4=C(C(=O)C(=O)C(C)=C4O)[C@H](CNC(C)=O)N3[C@@H](C#N)[C@H](C2)N1C.COCOc1c(C)c(C)cc2c1[C@@H]1C3CC4=C(C(=O)C(C)=C(C)C4=O)[C@H](CNC(C)=O)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C30H36N4O5.C29H34N4O6/c1-14-8-19-9-21-23(11-31)34-22(27(33(21)6)25(19)30(15(14)2)39-13-38-7)10-20-26(24(34)12-32-18(5)35)29(37)17(4)16(3)28(20)36;1-13-7-17-8-19-21(10-30)33-20(25(32(19)5)23(17)29(14(13)2)39-12-38-6)9-18-24(22(33)11-31-16(4)34)28(37)27(36)15(3)26(18)35/h8,21-24,27H,9-10,12-13H2,1-7H3,(H,32,35);7,19-22,25,35H,8-9,11-12H2,1-6H3,(H,31,34)/t21-,22?,23-,24-,27-;19-,20?,21-,22-,25-/m00/s1
• InChIKey: RRNUPGQNHLPFSZ-NASHZDMSSA-N
• XLogP: 4.40
• TPSA: 244.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.25
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-19-(methoxymethoxy)-6,17,18,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide;N-[[(1R,10R,12R,13S)-12-cyano-19-(methoxymethoxy)-6,7,17,18,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide?

The IUPAC name of N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-19-(methoxymethoxy)-6,17,18,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide;N-[[(1R,10R,12R,13S)-12-cyano-19-(methoxymethoxy)-6,7,17,18,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide (CID 157152820) is N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-19-(methoxymethoxy)-6,17,18,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide;N-[[(1R,10R,12R,13S)-12-cyano-19-(methoxymethoxy)-6,7,17,18,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide.

What is the SMILES notation for N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-19-(methoxymethoxy)-6,17,18,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide;N-[[(1R,10R,12R,13S)-12-cyano-19-(methoxymethoxy)-6,7,17,18,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide?

The canonical SMILES for N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-19-(methoxymethoxy)-6,17,18,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide;N-[[(1R,10R,12R,13S)-12-cyano-19-(methoxymethoxy)-6,7,17,18,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide is COCOc1c(C)c(C)cc2c1[C@@H]1C3CC4=C(C(=O)C(=O)C(C)=C4O)[C@H](CNC(C)=O)N3[C@@H](C#N)[C@H](C2)N1C.COCOc1c(C)c(C)cc2c1[C@@H]1C3CC4=C(C(=O)C(C)=C(C)C4=O)[C@H](CNC(C)=O)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-19-(methoxymethoxy)-6,17,18,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide;N-[[(1R,10R,12R,13S)-12-cyano-19-(methoxymethoxy)-6,7,17,18,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide?

The InChIKey is RRNUPGQNHLPFSZ-NASHZDMSSA-N. The full InChI is InChI=1S/C30H36N4O5.C29H34N4O6/c1-14-8-19-9-21-23(11-31)34-22(27(33(21)6)25(19)30(15(14)2)39-13-38-7)10-20-26(24(34)12-32-18(5)35)29(37)17(4)16(3)28(20)36;1-13-7-17-8-19-21(10-30)33-20(25(32(19)5)23(17)29(14(13)2)39-12-38-6)9-18-24(22(33)11-31-16(4)34)28(37)27(36)15(3)26(18)35/h8,21-24,27H,9-10,12-13H2,1-7H3,(H,32,35);7,19-22,25,35H,8-9,11-12H2,1-6H3,(H,31,34)/t21-,22?,23-,24-,27-;19-,20?,21-,22-,25-/m00/s1.

What are the key properties of N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-19-(methoxymethoxy)-6,17,18,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide;N-[[(1R,10R,12R,13S)-12-cyano-19-(methoxymethoxy)-6,7,17,18,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide?

N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-19-(methoxymethoxy)-6,17,18,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide;N-[[(1R,10R,12R,13S)-12-cyano-19-(methoxymethoxy)-6,7,17,18,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide has a molecular weight of 1067.25 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,10R,12R,13S)-12-cyano-5-hydroxy-19-(methoxymethoxy)-6,17,18,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl]acetamide;N-[[(1R,10R,12R,13S)-12-cyano-19-(methoxymethoxy)-6,7,17,18,21-pentamethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]acetamide is sourced from PubChem (CID 157152820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).