(1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,19-dihydroxy-18-methoxy-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaene-12-carbonitrile;(1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-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

C67H62N8O14 — CID 162118873

About (1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,19-dihydroxy-18-methoxy-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaene-12-carbonitrile;(1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-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,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,19-dihydroxy-18-methoxy-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaene-12-carbonitrile;(1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-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 162118873) has the molecular formula C67H62N8O14 and a molecular weight of 1203.27 g/mol. Its IUPAC name is (1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,19-dihydroxy-18-methoxy-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaene-12-carbonitrile;(1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-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,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,19-dihydroxy-18-methoxy-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaene-12-carbonitrile;(1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-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: 162118873
• Molecular Formula: C67H62N8O14
• Molecular Weight: 1203.27 g/mol
• Exact Mass: 1202.44
• IUPAC Name: (1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,19-dihydroxy-18-methoxy-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaene-12-carbonitrile;(1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-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](CN1C(=O)c3ccccc3C1=O)N1C(C2)[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H](C1C#N)N2C.COc1c(C)cc2c(c1O)[C@@H]1C3CC4=C(C(=O)C(=O)C(C)=C4O)[C@H](CN4C(=O)c5ccccc5C4=O)N3C(C#N)[C@H](C2)N1C
• InChI: InChI=1S/C34H32N4O7.C33H30N4O7/c1-15-10-17-11-21-23(13-35)38-22(27(36(21)3)25(17)29(40)31(15)44-4)12-20-26(30(41)32(45-5)16(2)28(20)39)24(38)14-37-33(42)18-8-6-7-9-19(18)34(37)43;1-14-9-16-10-20-22(12-34)37-21(26(35(20)3)24(16)30(41)31(14)44-4)11-19-25(29(40)28(39)15(2)27(19)38)23(37)13-36-32(42)17-7-5-6-8-18(17)33(36)43/h6-10,21-24,27,40H,11-12,14H2,1-5H3;5-9,20-23,26,38,41H,10-11,13H2,1-4H3/t21-,22?,23?,24-,27-;20-,21?,22?,23-,26-/m00/s1
• InChIKey: QLUCAPFPZHZTKK-WRUKSMLCSA-N
• XLogP: 5.15
• TPSA: 291.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.27
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,19-dihydroxy-18-methoxy-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaene-12-carbonitrile;(1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-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,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,19-dihydroxy-18-methoxy-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaene-12-carbonitrile;(1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-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 162118873) is (1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,19-dihydroxy-18-methoxy-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaene-12-carbonitrile;(1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-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,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,19-dihydroxy-18-methoxy-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaene-12-carbonitrile;(1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-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,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,19-dihydroxy-18-methoxy-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaene-12-carbonitrile;(1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-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](CN1C(=O)c3ccccc3C1=O)N1C(C2)[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H](C1C#N)N2C.COc1c(C)cc2c(c1O)[C@@H]1C3CC4=C(C(=O)C(=O)C(C)=C4O)[C@H](CN4C(=O)c5ccccc5C4=O)N3C(C#N)[C@H](C2)N1C.

What is the InChIKey of (1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,19-dihydroxy-18-methoxy-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaene-12-carbonitrile;(1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-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 QLUCAPFPZHZTKK-WRUKSMLCSA-N. The full InChI is InChI=1S/C34H32N4O7.C33H30N4O7/c1-15-10-17-11-21-23(13-35)38-22(27(36(21)3)25(17)29(40)31(15)44-4)12-20-26(30(41)32(45-5)16(2)28(20)39)24(38)14-37-33(42)18-8-6-7-9-19(18)34(37)43;1-14-9-16-10-20-22(12-34)37-21(26(35(20)3)24(16)30(41)31(14)44-4)11-19-25(29(40)28(39)15(2)27(19)38)23(37)13-36-32(42)17-7-5-6-8-18(17)33(36)43/h6-10,21-24,27,40H,11-12,14H2,1-5H3;5-9,20-23,26,38,41H,10-11,13H2,1-4H3/t21-,22?,23?,24-,27-;20-,21?,22?,23-,26-/m00/s1.

What are the key properties of (1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,19-dihydroxy-18-methoxy-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaene-12-carbonitrile;(1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-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,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,19-dihydroxy-18-methoxy-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaene-12-carbonitrile;(1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-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 1203.27 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,19-dihydroxy-18-methoxy-6,17,21-trimethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaene-12-carbonitrile;(1R,10R,13S)-10-[(1,3-dioxoisoindol-2-yl)methyl]-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 162118873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).