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

C30H36N4O7 — CID 90739798

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

N-[[(1R,10R,12R,13S)-12-cyano-5,8-dihydroxy-7,18-dimethoxy-19-(methoxymethoxy)-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]acetamide (PubChem CID 90739798) has the molecular formula C30H36N4O7 and a molecular weight of 564.64 g/mol. Its IUPAC name is N-[[(1R,10R,12R,13S)-12-cyano-5,8-dihydroxy-7,18-dimethoxy-19-(methoxymethoxy)-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(1R,10R,12R,13S)-12-cyano-5,8-dihydroxy-7,18-dimethoxy-19-(methoxymethoxy)-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]acetamide
• PubChem CID: 90739798
• Molecular Formula: C30H36N4O7
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.26
• IUPAC Name: N-[[(1R,10R,12R,13S)-12-cyano-5,8-dihydroxy-7,18-dimethoxy-19-(methoxymethoxy)-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]acetamide
• SMILES: COCOc1c(OC)c(C)cc2c1[C@@H]1C3=Cc4c(O)c(C)c(OC)c(O)c4[C@H](CNC(C)=O)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C30H36N4O7/c1-14-8-17-9-19-21(11-31)34-20(25(33(19)4)23(17)30(28(14)39-6)41-13-38-5)10-18-24(22(34)12-32-16(3)35)27(37)29(40-7)15(2)26(18)36/h8,10,19,21-22,25,36-37H,9,12-13H2,1-7H3,(H,32,35)/t19-,21-,22-,25-/m0/s1
• InChIKey: MCCBPPIPNOMJDG-RHQSAMMMSA-N
• XLogP: 3.05
• TPSA: 136.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[(1R,10R,12R,13S)-12-cyano-5,8-dihydroxy-7,18-dimethoxy-19-(methoxymethoxy)-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]acetamide (CID 90739798) is N-[[(1R,10R,12R,13S)-12-cyano-5,8-dihydroxy-7,18-dimethoxy-19-(methoxymethoxy)-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]acetamide.

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

The canonical SMILES for N-[[(1R,10R,12R,13S)-12-cyano-5,8-dihydroxy-7,18-dimethoxy-19-(methoxymethoxy)-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]acetamide is COCOc1c(OC)c(C)cc2c1[C@@H]1C3=Cc4c(O)c(C)c(OC)c(O)c4[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-5,8-dihydroxy-7,18-dimethoxy-19-(methoxymethoxy)-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]acetamide?

The InChIKey is MCCBPPIPNOMJDG-RHQSAMMMSA-N. The full InChI is InChI=1S/C30H36N4O7/c1-14-8-17-9-19-21(11-31)34-20(25(33(19)4)23(17)30(28(14)39-6)41-13-38-5)10-18-24(22(34)12-32-16(3)35)27(37)29(40-7)15(2)26(18)36/h8,10,19,21-22,25,36-37H,9,12-13H2,1-7H3,(H,32,35)/t19-,21-,22-,25-/m0/s1.

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

N-[[(1R,10R,12R,13S)-12-cyano-5,8-dihydroxy-7,18-dimethoxy-19-(methoxymethoxy)-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]acetamide has a molecular weight of 564.64 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,10R,12R,13S)-12-cyano-5,8-dihydroxy-7,18-dimethoxy-19-(methoxymethoxy)-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]acetamide is sourced from PubChem (CID 90739798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).