[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-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-hexaen-5-yl] acetate

C36H33N5O10 — CID 91353101

About [(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-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-hexaen-5-yl] acetate

[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-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-hexaen-5-yl] acetate (PubChem CID 91353101) has the molecular formula C36H33N5O10 and a molecular weight of 695.69 g/mol. Its IUPAC name is [(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-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-hexaen-5-yl] acetate.

Molecular Properties

• Compound Name: [(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-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-hexaen-5-yl] acetate
• PubChem CID: 91353101
• Molecular Formula: C36H33N5O10
• Molecular Weight: 695.69 g/mol
• Exact Mass: 695.22
• IUPAC Name: [(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-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-hexaen-5-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CN4C(=O)c6ccc([N+](=O)[O-])cc6C4=O)N3C(C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C36H33N5O10/c1-15-8-18-9-23-25(12-37)40-24(29(38(23)4)27(18)30(43)31(15)48-5)11-22-28(34-33(49-14-50-34)16(2)32(22)51-17(3)42)26(40)13-39-35(44)20-7-6-19(41(46)47)10-21(20)36(39)45/h6-8,10,23-26,29,43H,9,11,13-14H2,1-5H3/t23-,24?,25?,26-,29-/m0/s1
• InChIKey: ABFXRCKCRYDNBN-WYELKLQQSA-N
• XLogP: 3.65
• TPSA: 185.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.69
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-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-hexaen-5-yl] acetate?

The IUPAC name of [(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-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-hexaen-5-yl] acetate (CID 91353101) is [(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-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-hexaen-5-yl] acetate.

What is the SMILES notation for [(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-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-hexaen-5-yl] acetate?

The canonical SMILES for [(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-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-hexaen-5-yl] acetate is COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CN4C(=O)c6ccc([N+](=O)[O-])cc6C4=O)N3C(C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-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-hexaen-5-yl] acetate?

The InChIKey is ABFXRCKCRYDNBN-WYELKLQQSA-N. The full InChI is InChI=1S/C36H33N5O10/c1-15-8-18-9-23-25(12-37)40-24(29(38(23)4)27(18)30(43)31(15)48-5)11-22-28(34-33(49-14-50-34)16(2)32(22)51-17(3)42)26(40)13-39-35(44)20-7-6-19(41(46)47)10-21(20)36(39)45/h6-8,10,23-26,29,43H,9,11,13-14H2,1-5H3/t23-,24?,25?,26-,29-/m0/s1.

What are the key properties of [(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-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-hexaen-5-yl] acetate?

[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-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-hexaen-5-yl] acetate has a molecular weight of 695.69 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-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-hexaen-5-yl] acetate is sourced from PubChem (CID 91353101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).