(1R,2S,13R,15R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-(2-oxopropyl)-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

C39H40N4O8 — CID 59064408

About (1R,2S,13R,15R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-(2-oxopropyl)-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,2S,13R,15R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-(2-oxopropyl)-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 59064408) has the molecular formula C39H40N4O8 and a molecular weight of 692.77 g/mol. Its IUPAC name is (1R,2S,13R,15R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-(2-oxopropyl)-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,2S,13R,15R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-(2-oxopropyl)-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: 59064408
• Molecular Formula: C39H40N4O8
• Molecular Weight: 692.77 g/mol
• Exact Mass: 692.28
• IUPAC Name: (1R,2S,13R,15R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-(2-oxopropyl)-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]1[C@@H]3Cc4c(CC(C)=O)c(C)c5c(c4[C@H](CN4C(=O)c6ccccc6C4=O)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C39H40N4O8/c1-19-11-22-13-27-29(15-40)43-28(33(41(27)4)31(22)36(34(19)48-6)49-17-47-5)14-26-25(12-20(2)44)21(3)35-37(51-18-50-35)32(26)30(43)16-42-38(45)23-9-7-8-10-24(23)39(42)46/h7-11,27-30,33H,12-14,16-18H2,1-6H3/t27-,28-,29-,30-,33-/m0/s1
• InChIKey: OMFXMPVPDVORQM-UGNXYXNMSA-N
• XLogP: 4.22
• TPSA: 130.87 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.77
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
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,2S,13R,15R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-(2-oxopropyl)-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,2S,13R,15R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-(2-oxopropyl)-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 59064408) is (1R,2S,13R,15R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-(2-oxopropyl)-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,2S,13R,15R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-(2-oxopropyl)-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,2S,13R,15R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-(2-oxopropyl)-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]1[C@@H]3Cc4c(CC(C)=O)c(C)c5c(c4[C@H](CN4C(=O)c6ccccc6C4=O)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of (1R,2S,13R,15R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-(2-oxopropyl)-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 OMFXMPVPDVORQM-UGNXYXNMSA-N. The full InChI is InChI=1S/C39H40N4O8/c1-19-11-22-13-27-29(15-40)43-28(33(41(27)4)31(22)36(34(19)48-6)49-17-47-5)14-26-25(12-20(2)44)21(3)35-37(51-18-50-35)32(26)30(43)16-42-38(45)23-9-7-8-10-24(23)39(42)46/h7-11,27-30,33H,12-14,16-18H2,1-6H3/t27-,28-,29-,30-,33-/m0/s1.

What are the key properties of (1R,2S,13R,15R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-(2-oxopropyl)-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,2S,13R,15R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-(2-oxopropyl)-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 692.77 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,13R,15R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-(2-oxopropyl)-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 59064408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).