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

C32H35N3O9S — CID 59438090

About [(1R,3R,13R,15R,16R)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-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,3R,13R,15R,16R)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-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 59438090) has the molecular formula C32H35N3O9S and a molecular weight of 637.71 g/mol. Its IUPAC name is [(1R,3R,13R,15R,16R)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-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,3R,13R,15R,16R)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-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: 59438090
• Molecular Formula: C32H35N3O9S
• Molecular Weight: 637.71 g/mol
• Exact Mass: 637.21
• IUPAC Name: [(1R,3R,13R,15R,16R)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-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)C(C)=O)c4c(OC(C)=O)c(C)c5c(c4[C@H](CO)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5
• InChI: InChI=1S/C32H35N3O9S/c1-13-7-17-8-18-19(9-33)35-20(10-36)23-24(29(44-16(4)38)14(2)30-31(23)43-12-42-30)32(45-11-21(39)15(3)37)26(35)25(34(18)5)22(17)27(40)28(13)41-6/h7,18-20,25-26,32,36,40H,8,10-12H2,1-6H3/t18-,19+,20+,25-,26?,32-/m1/s1
• InChIKey: GSHJFEHENRVNOF-LFQSNQHISA-N
• XLogP: 2.83
• TPSA: 158.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.71
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,13R,15R,16R)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-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,3R,13R,15R,16R)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-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 59438090) is [(1R,3R,13R,15R,16R)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-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,3R,13R,15R,16R)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-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,3R,13R,15R,16R)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-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)C(C)=O)c4c(OC(C)=O)c(C)c5c(c4[C@H](CO)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,3R,13R,15R,16R)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-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 GSHJFEHENRVNOF-LFQSNQHISA-N. The full InChI is InChI=1S/C32H35N3O9S/c1-13-7-17-8-18-19(9-33)35-20(10-36)23-24(29(44-16(4)38)14(2)30-31(23)43-12-42-30)32(45-11-21(39)15(3)37)26(35)25(34(18)5)22(17)27(40)28(13)41-6/h7,18-20,25-26,32,36,40H,8,10-12H2,1-6H3/t18-,19+,20+,25-,26?,32-/m1/s1.

What are the key properties of [(1R,3R,13R,15R,16R)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-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,3R,13R,15R,16R)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-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 637.71 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,13R,15R,16R)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-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 59438090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).