[(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-13-yl]methyl acetate

C30H29N3O9 — CID 173484392

About [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-13-yl]methyl acetate

[(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-13-yl]methyl acetate (PubChem CID 173484392) has the molecular formula C30H29N3O9 and a molecular weight of 575.57 g/mol. Its IUPAC name is [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-13-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-13-yl]methyl acetate
• PubChem CID: 173484392
• Molecular Formula: C30H29N3O9
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.19
• IUPAC Name: [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-13-yl]methyl acetate
• SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1C3=Cc4c(OC(C)=O)c(C)c5c(c4[C@H](COC(C)=O)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5
• InChI: InChI=1S/C30H29N3O9/c1-12-25(36)16-7-18-20(9-31)33-19(24(32(18)5)23(16)26(37)28(12)38-6)8-17-22(21(33)10-39-14(3)34)30-29(40-11-41-30)13(2)27(17)42-15(4)35/h8,18,20-21,24H,7,10-11H2,1-6H3/t18-,20+,21+,24+/m1/s1
• InChIKey: NYQGXCDMFLXBIX-HBDUWURDSA-N
• XLogP: 2.26
• TPSA: 144.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-13-yl]methyl acetate?

The IUPAC name of [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-13-yl]methyl acetate (CID 173484392) is [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-13-yl]methyl acetate.

What is the SMILES notation for [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-13-yl]methyl acetate?

The canonical SMILES for [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-13-yl]methyl acetate is COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1C3=Cc4c(OC(C)=O)c(C)c5c(c4[C@H](COC(C)=O)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-13-yl]methyl acetate?

The InChIKey is NYQGXCDMFLXBIX-HBDUWURDSA-N. The full InChI is InChI=1S/C30H29N3O9/c1-12-25(36)16-7-18-20(9-31)33-19(24(32(18)5)23(16)26(37)28(12)38-6)8-17-22(21(33)10-39-14(3)34)30-29(40-11-41-30)13(2)27(17)42-15(4)35/h8,18,20-21,24H,7,10-11H2,1-6H3/t18-,20+,21+,24+/m1/s1.

What are the key properties of [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-13-yl]methyl acetate?

[(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-13-yl]methyl acetate has a molecular weight of 575.57 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-13-yl]methyl acetate is sourced from PubChem (CID 173484392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).