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

C28H29N3O7 — CID 58025190

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

[(1R,10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaen-10-yl]methyl acetate (PubChem CID 58025190) has the molecular formula C28H29N3O7 and a molecular weight of 519.55 g/mol. Its IUPAC name is [(1R,10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaen-10-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaen-10-yl]methyl acetate
• PubChem CID: 58025190
• Molecular Formula: C28H29N3O7
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.20
• IUPAC Name: [(1R,10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaen-10-yl]methyl acetate
• SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(C)=O)N1C(=C2)[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C
• InChI: InChI=1S/C28H29N3O7/c1-12-7-15-8-17-19(10-29)31-18(23(30(17)4)21(15)25(34)27(12)36-5)9-16-22(20(31)11-38-14(3)32)26(35)28(37-6)13(2)24(16)33/h7,9,17,19-20,23,34H,8,11H2,1-6H3/t17-,19-,20-,23-/m0/s1
• InChIKey: NLGHLFZCAUBBAJ-UDSSINMLSA-N
• XLogP: 2.01
• TPSA: 129.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

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

The IUPAC name of [(1R,10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaen-10-yl]methyl acetate (CID 58025190) is [(1R,10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaen-10-yl]methyl acetate.

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

The canonical SMILES for [(1R,10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaen-10-yl]methyl acetate is COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(C)=O)N1C(=C2)[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C.

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

The InChIKey is NLGHLFZCAUBBAJ-UDSSINMLSA-N. The full InChI is InChI=1S/C28H29N3O7/c1-12-7-15-8-17-19(10-29)31-18(23(30(17)4)21(15)25(34)27(12)36-5)9-16-22(20(31)11-38-14(3)32)26(35)28(37-6)13(2)24(16)33/h7,9,17,19-20,23,34H,8,11H2,1-6H3/t17-,19-,20-,23-/m0/s1.

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

[(1R,10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaen-10-yl]methyl acetate has a molecular weight of 519.55 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaen-10-yl]methyl acetate is sourced from PubChem (CID 58025190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).