(1R,13R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile

C36H36N4O8 — CID 54193184

About (1R,13R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile

(1R,13R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile (PubChem CID 54193184) has the molecular formula C36H36N4O8 and a molecular weight of 652.70 g/mol. Its IUPAC name is (1R,13R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile.

Molecular Properties

• Compound Name: (1R,13R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile
• PubChem CID: 54193184
• Molecular Formula: C36H36N4O8
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.25
• IUPAC Name: (1R,13R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile
• SMILES: COCOc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CN4C(=O)c6ccccc6C4=O)N3C(C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C36H36N4O8/c1-17-10-19-11-23-25(13-37)40-24(29(38(23)3)27(19)33(31(17)45-5)46-15-44-4)12-22-28(34-32(47-16-48-34)18(2)30(22)41)26(40)14-39-35(42)20-8-6-7-9-21(20)36(39)43/h6-10,23-26,29,41H,11-12,14-16H2,1-5H3/t23-,24?,25?,26-,29-/m0/s1
• InChIKey: RYDSCDSGMHZOBJ-WYELKLQQSA-N
• XLogP: 3.80
• TPSA: 134.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.70
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,13R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile?

The IUPAC name of (1R,13R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile (CID 54193184) is (1R,13R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile.

What is the SMILES notation for (1R,13R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile?

The canonical SMILES for (1R,13R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile is COCOc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CN4C(=O)c6ccccc6C4=O)N3C(C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of (1R,13R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile?

The InChIKey is RYDSCDSGMHZOBJ-WYELKLQQSA-N. The full InChI is InChI=1S/C36H36N4O8/c1-17-10-19-11-23-25(13-37)40-24(29(38(23)3)27(19)33(31(17)45-5)46-15-44-4)12-22-28(34-32(47-16-48-34)18(2)30(22)41)26(40)14-39-35(42)20-8-6-7-9-21(20)36(39)43/h6-10,23-26,29,41H,11-12,14-16H2,1-5H3/t23-,24?,25?,26-,29-/m0/s1.

What are the key properties of (1R,13R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile?

(1R,13R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile has a molecular weight of 652.70 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile is sourced from PubChem (CID 54193184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).