N-[[(1R,10R,12R,13S)-12-cyano-18-methoxy-19-(methoxymethoxy)-6,7,17,21-tetramethyl-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

C30H36N4O6 — CID 58647082

About N-[[(1R,10R,12R,13S)-12-cyano-18-methoxy-19-(methoxymethoxy)-6,7,17,21-tetramethyl-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-18-methoxy-19-(methoxymethoxy)-6,7,17,21-tetramethyl-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 58647082) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is N-[[(1R,10R,12R,13S)-12-cyano-18-methoxy-19-(methoxymethoxy)-6,7,17,21-tetramethyl-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-18-methoxy-19-(methoxymethoxy)-6,7,17,21-tetramethyl-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: 58647082
• Molecular Formula: C30H36N4O6
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.26
• IUPAC Name: N-[[(1R,10R,12R,13S)-12-cyano-18-methoxy-19-(methoxymethoxy)-6,7,17,21-tetramethyl-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(OC)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/C30H36N4O6/c1-14-8-18-9-20-22(11-31)34-21(26(33(20)5)24(18)30(29(14)39-7)40-13-38-6)10-19-25(23(34)12-32-17(4)35)28(37)16(3)15(2)27(19)36/h8,20-23,26H,9-10,12-13H2,1-7H3,(H,32,35)/t20-,21?,22-,23-,26-/m0/s1
• InChIKey: YERVZSRBDPLGAR-RKPXOQTESA-N
• XLogP: 2.15
• TPSA: 121.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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,10R,12R,13S)-12-cyano-18-methoxy-19-(methoxymethoxy)-6,7,17,21-tetramethyl-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-18-methoxy-19-(methoxymethoxy)-6,7,17,21-tetramethyl-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 58647082) is N-[[(1R,10R,12R,13S)-12-cyano-18-methoxy-19-(methoxymethoxy)-6,7,17,21-tetramethyl-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-18-methoxy-19-(methoxymethoxy)-6,7,17,21-tetramethyl-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-18-methoxy-19-(methoxymethoxy)-6,7,17,21-tetramethyl-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(OC)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-18-methoxy-19-(methoxymethoxy)-6,7,17,21-tetramethyl-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 YERVZSRBDPLGAR-RKPXOQTESA-N. The full InChI is InChI=1S/C30H36N4O6/c1-14-8-18-9-20-22(11-31)34-21(26(33(20)5)24(18)30(29(14)39-7)40-13-38-6)10-19-25(23(34)12-32-17(4)35)28(37)16(3)15(2)27(19)36/h8,20-23,26H,9-10,12-13H2,1-7H3,(H,32,35)/t20-,21?,22-,23-,26-/m0/s1.

What are the key properties of N-[[(1R,10R,12R,13S)-12-cyano-18-methoxy-19-(methoxymethoxy)-6,7,17,21-tetramethyl-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-18-methoxy-19-(methoxymethoxy)-6,7,17,21-tetramethyl-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 548.64 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,10R,12R,13S)-12-cyano-18-methoxy-19-(methoxymethoxy)-6,7,17,21-tetramethyl-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 58647082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).