(1R,10R,12R,13S)-10-(aminomethyl)-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-4(9),6,15(20),16,18-pentaene-12-carbonitrile

C26H30N4O5 — CID 71020163

About (1R,10R,12R,13S)-10-(aminomethyl)-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-4(9),6,15(20),16,18-pentaene-12-carbonitrile

(1R,10R,12R,13S)-10-(aminomethyl)-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-4(9),6,15(20),16,18-pentaene-12-carbonitrile (PubChem CID 71020163) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is (1R,10R,12R,13S)-10-(aminomethyl)-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-4(9),6,15(20),16,18-pentaene-12-carbonitrile.

Molecular Properties

• Compound Name: (1R,10R,12R,13S)-10-(aminomethyl)-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-4(9),6,15(20),16,18-pentaene-12-carbonitrile
• PubChem CID: 71020163
• Molecular Formula: C26H30N4O5
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.22
• IUPAC Name: (1R,10R,12R,13S)-10-(aminomethyl)-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-4(9),6,15(20),16,18-pentaene-12-carbonitrile
• SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@H](CN)N1C(C2)[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C
• InChI: InChI=1S/C26H30N4O5/c1-11-6-13-7-15-17(9-27)30-16(21(29(15)3)19(13)23(32)25(11)34-4)8-14-20(18(30)10-28)24(33)26(35-5)12(2)22(14)31/h6,15-18,21,32H,7-8,10,28H2,1-5H3/t15-,16?,17-,18-,21-/m0/s1
• InChIKey: OVTMUEDXAUUDOX-QHOFJDSZSA-N
• XLogP: 1.28
• TPSA: 129.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-10-(aminomethyl)-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-4(9),6,15(20),16,18-pentaene-12-carbonitrile?

The IUPAC name of (1R,10R,12R,13S)-10-(aminomethyl)-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-4(9),6,15(20),16,18-pentaene-12-carbonitrile (CID 71020163) is (1R,10R,12R,13S)-10-(aminomethyl)-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-4(9),6,15(20),16,18-pentaene-12-carbonitrile.

What is the SMILES notation for (1R,10R,12R,13S)-10-(aminomethyl)-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-4(9),6,15(20),16,18-pentaene-12-carbonitrile?

The canonical SMILES for (1R,10R,12R,13S)-10-(aminomethyl)-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-4(9),6,15(20),16,18-pentaene-12-carbonitrile is COC1=C(C)C(=O)C2=C(C1=O)[C@H](CN)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)-10-(aminomethyl)-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-4(9),6,15(20),16,18-pentaene-12-carbonitrile?

The InChIKey is OVTMUEDXAUUDOX-QHOFJDSZSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-11-6-13-7-15-17(9-27)30-16(21(29(15)3)19(13)23(32)25(11)34-4)8-14-20(18(30)10-28)24(33)26(35-5)12(2)22(14)31/h6,15-18,21,32H,7-8,10,28H2,1-5H3/t15-,16?,17-,18-,21-/m0/s1.

What are the key properties of (1R,10R,12R,13S)-10-(aminomethyl)-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-4(9),6,15(20),16,18-pentaene-12-carbonitrile?

(1R,10R,12R,13S)-10-(aminomethyl)-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-4(9),6,15(20),16,18-pentaene-12-carbonitrile has a molecular weight of 478.55 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,12R,13S)-10-(aminomethyl)-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-4(9),6,15(20),16,18-pentaene-12-carbonitrile is sourced from PubChem (CID 71020163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).