(1S,2S,10R,12R,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

C33H30N4O7 — CID 70857436

About (1S,2S,10R,12R,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

(1S,2S,10R,12R,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 (PubChem CID 70857436) has the molecular formula C33H30N4O7 and a molecular weight of 594.62 g/mol. Its IUPAC name is (1S,2S,10R,12R,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.

Molecular Properties

• Compound Name: (1S,2S,10R,12R,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
• PubChem CID: 70857436
• Molecular Formula: C33H30N4O7
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.21
• IUPAC Name: (1S,2S,10R,12R,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
• SMILES: COc1c(C)cc2c(c1O)[C@H]1[C@@H]3CC4=C(C(=O)C(=O)C(C)=C4O)[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/h5-9,20-23,26,38,41H,10-11,13H2,1-4H3/t20-,21-,22-,23-,26+/m0/s1
• InChIKey: AGVATHBNODVGAC-NRAAZAKSSA-N
• XLogP: 2.53
• TPSA: 151.48 Ų
• H-Bond Donors: 2
• 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	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,10R,12R,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?

The IUPAC name of (1S,2S,10R,12R,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 (CID 70857436) is (1S,2S,10R,12R,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.

What is the SMILES notation for (1S,2S,10R,12R,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?

The canonical SMILES for (1S,2S,10R,12R,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 is COc1c(C)cc2c(c1O)[C@H]1[C@@H]3CC4=C(C(=O)C(=O)C(C)=C4O)[C@H](CN4C(=O)c5ccccc5C4=O)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of (1S,2S,10R,12R,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?

The InChIKey is AGVATHBNODVGAC-NRAAZAKSSA-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/h5-9,20-23,26,38,41H,10-11,13H2,1-4H3/t20-,21-,22-,23-,26+/m0/s1.

What are the key properties of (1S,2S,10R,12R,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?

(1S,2S,10R,12R,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 has a molecular weight of 594.62 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,10R,12R,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 is sourced from PubChem (CID 70857436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).