[(1S,3R,13R,15R,16R)-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-3-(2-oxoethylsulfanyl)-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

C31H33N3O9S — CID 173498266

About [(1S,3R,13R,15R,16R)-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-3-(2-oxoethylsulfanyl)-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

[(1S,3R,13R,15R,16R)-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-3-(2-oxoethylsulfanyl)-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 173498266) has the molecular formula C31H33N3O9S and a molecular weight of 623.68 g/mol. Its IUPAC name is [(1S,3R,13R,15R,16R)-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-3-(2-oxoethylsulfanyl)-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: [(1S,3R,13R,15R,16R)-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-3-(2-oxoethylsulfanyl)-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: 173498266
• Molecular Formula: C31H33N3O9S
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.19
• IUPAC Name: [(1S,3R,13R,15R,16R)-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-3-(2-oxoethylsulfanyl)-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]1C3[C@H](SCC=O)c4c(OC(C)=O)c(C)c5c(c4[C@H](COC=O)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5
• InChI: InChI=1S/C31H33N3O9S/c1-14-8-17-9-18-19(10-32)34-20(11-40-12-36)22-23(28(43-16(3)37)15(2)29-30(22)42-13-41-29)31(44-7-6-35)25(34)24(33(18)4)21(17)26(38)27(14)39-5/h6,8,12,18-20,24-25,31,38H,7,9,11,13H2,1-5H3/t18-,19+,20+,24+,25?,31-/m1/s1
• InChIKey: XZGHSMZCNBYSJL-BSTHVACZSA-N
• XLogP: 3.05
• TPSA: 147.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	3.05
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,13R,15R,16R)-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-3-(2-oxoethylsulfanyl)-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 [(1S,3R,13R,15R,16R)-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-3-(2-oxoethylsulfanyl)-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 173498266) is [(1S,3R,13R,15R,16R)-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-3-(2-oxoethylsulfanyl)-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 [(1S,3R,13R,15R,16R)-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-3-(2-oxoethylsulfanyl)-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 [(1S,3R,13R,15R,16R)-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-3-(2-oxoethylsulfanyl)-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]1C3[C@H](SCC=O)c4c(OC(C)=O)c(C)c5c(c4[C@H](COC=O)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5.

What is the InChIKey of [(1S,3R,13R,15R,16R)-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-3-(2-oxoethylsulfanyl)-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 XZGHSMZCNBYSJL-BSTHVACZSA-N. The full InChI is InChI=1S/C31H33N3O9S/c1-14-8-17-9-18-19(10-32)34-20(11-40-12-36)22-23(28(43-16(3)37)15(2)29-30(22)42-13-41-29)31(44-7-6-35)25(34)24(33(18)4)21(17)26(38)27(14)39-5/h6,8,12,18-20,24-25,31,38H,7,9,11,13H2,1-5H3/t18-,19+,20+,24+,25?,31-/m1/s1.

What are the key properties of [(1S,3R,13R,15R,16R)-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-3-(2-oxoethylsulfanyl)-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?

[(1S,3R,13R,15R,16R)-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-3-(2-oxoethylsulfanyl)-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 623.68 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,13R,15R,16R)-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-3-(2-oxoethylsulfanyl)-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 173498266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).