(13R)-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-5,21-dimethoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile

C35H34N4O7 — CID 59874618

About (13R)-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-5,21-dimethoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile

(13R)-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-5,21-dimethoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile (PubChem CID 59874618) has the molecular formula C35H34N4O7 and a molecular weight of 622.68 g/mol. Its IUPAC name is (13R)-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-5,21-dimethoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile.

Molecular Properties

• Compound Name: (13R)-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-5,21-dimethoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile
• PubChem CID: 59874618
• Molecular Formula: C35H34N4O7
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.24
• IUPAC Name: (13R)-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-5,21-dimethoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile
• SMILES: COc1c(C)cc2c(c1O)C1C3Cc4c(OC)c(C)c5c(c4[C@H](CN4C(=O)c6ccccc6C4=O)N3C(C#N)C(C2)N1C)OCO5
• InChI: InChI=1S/C35H34N4O7/c1-16-10-18-11-22-24(13-36)39-23(28(37(22)3)26(18)29(40)30(16)43-4)12-21-27(33-32(45-15-46-33)17(2)31(21)44-5)25(39)14-38-34(41)19-8-6-7-9-20(19)35(38)42/h6-10,22-25,28,40H,11-12,14-15H2,1-5H3/t22?,23?,24?,25-,28?/m0/s1
• InChIKey: JFEOVURDILHIFH-IPOSCIHWSA-N
• XLogP: 3.82
• TPSA: 124.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13R)-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-5,21-dimethoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile?

The IUPAC name of (13R)-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-5,21-dimethoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile (CID 59874618) is (13R)-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-5,21-dimethoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile.

What is the SMILES notation for (13R)-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-5,21-dimethoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile?

The canonical SMILES for (13R)-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-5,21-dimethoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile is COc1c(C)cc2c(c1O)C1C3Cc4c(OC)c(C)c5c(c4[C@H](CN4C(=O)c6ccccc6C4=O)N3C(C#N)C(C2)N1C)OCO5.

What is the InChIKey of (13R)-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-5,21-dimethoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile?

The InChIKey is JFEOVURDILHIFH-IPOSCIHWSA-N. The full InChI is InChI=1S/C35H34N4O7/c1-16-10-18-11-22-24(13-36)39-23(28(37(22)3)26(18)29(40)30(16)43-4)12-21-27(33-32(45-15-46-33)17(2)31(21)44-5)25(39)14-38-34(41)19-8-6-7-9-20(19)35(38)42/h6-10,22-25,28,40H,11-12,14-15H2,1-5H3/t22?,23?,24?,25-,28?/m0/s1.

What are the key properties of (13R)-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-5,21-dimethoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile?

(13R)-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-5,21-dimethoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile has a molecular weight of 622.68 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (13R)-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-5,21-dimethoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile is sourced from PubChem (CID 59874618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).