(1R,10R,12R,13R)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,7,8,19-tetrahydroxy-18-methoxy-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-heptaene-12-carbonitrile

C33H30N4O7 — CID 90744345

About (1R,10R,12R,13R)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,7,8,19-tetrahydroxy-18-methoxy-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-heptaene-12-carbonitrile

(1R,10R,12R,13R)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,7,8,19-tetrahydroxy-18-methoxy-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-heptaene-12-carbonitrile (PubChem CID 90744345) has the molecular formula C33H30N4O7 and a molecular weight of 594.62 g/mol. Its IUPAC name is (1R,10R,12R,13R)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,7,8,19-tetrahydroxy-18-methoxy-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-heptaene-12-carbonitrile.

Molecular Properties

• Compound Name: (1R,10R,12R,13R)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,7,8,19-tetrahydroxy-18-methoxy-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-heptaene-12-carbonitrile
• PubChem CID: 90744345
• Molecular Formula: C33H30N4O7
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.21
• IUPAC Name: (1R,10R,12R,13R)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,7,8,19-tetrahydroxy-18-methoxy-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-heptaene-12-carbonitrile
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1C3=Cc4c(O)c(C)c(O)c(O)c4[C@H](CN4C(=O)c5ccccc5C4=O)N3[C@@H](C#N)[C@@H](C2)N1C
• InChI: InChI=1S/C33H30N4O7/c1-14-9-16-10-20-22(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/h5-9,11,20,22-23,26,38-41H,10,13H2,1-4H3/t20-,22+,23+,26+/m1/s1
• InChIKey: DYGSIFKGUIJDGI-OUVPSQHASA-N
• XLogP: 3.63
• TPSA: 157.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10R,12R,13R)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,7,8,19-tetrahydroxy-18-methoxy-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-heptaene-12-carbonitrile?

The IUPAC name of (1R,10R,12R,13R)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,7,8,19-tetrahydroxy-18-methoxy-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-heptaene-12-carbonitrile (CID 90744345) is (1R,10R,12R,13R)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,7,8,19-tetrahydroxy-18-methoxy-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-heptaene-12-carbonitrile.

What is the SMILES notation for (1R,10R,12R,13R)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,7,8,19-tetrahydroxy-18-methoxy-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-heptaene-12-carbonitrile?

The canonical SMILES for (1R,10R,12R,13R)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,7,8,19-tetrahydroxy-18-methoxy-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-heptaene-12-carbonitrile is COc1c(C)cc2c(c1O)[C@@H]1C3=Cc4c(O)c(C)c(O)c(O)c4[C@H](CN4C(=O)c5ccccc5C4=O)N3[C@@H](C#N)[C@@H](C2)N1C.

What is the InChIKey of (1R,10R,12R,13R)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,7,8,19-tetrahydroxy-18-methoxy-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-heptaene-12-carbonitrile?

The InChIKey is DYGSIFKGUIJDGI-OUVPSQHASA-N. The full InChI is InChI=1S/C33H30N4O7/c1-14-9-16-10-20-22(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/h5-9,11,20,22-23,26,38-41H,10,13H2,1-4H3/t20-,22+,23+,26+/m1/s1.

What are the key properties of (1R,10R,12R,13R)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,7,8,19-tetrahydroxy-18-methoxy-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-heptaene-12-carbonitrile?

(1R,10R,12R,13R)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,7,8,19-tetrahydroxy-18-methoxy-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-heptaene-12-carbonitrile has a molecular weight of 594.62 g/mol, XLogP of 3.63, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,12R,13R)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,7,8,19-tetrahydroxy-18-methoxy-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-heptaene-12-carbonitrile is sourced from PubChem (CID 90744345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).