[(1S,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(2-oxochromene-3-carbonyl)carbamoyloxymethyl]-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

C41H40N4O11S — CID 173491869

About [(1S,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(2-oxochromene-3-carbonyl)carbamoyloxymethyl]-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-3-ethylsulfanyl-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(2-oxochromene-3-carbonyl)carbamoyloxymethyl]-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 173491869) has the molecular formula C41H40N4O11S and a molecular weight of 796.85 g/mol. Its IUPAC name is [(1S,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(2-oxochromene-3-carbonyl)carbamoyloxymethyl]-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-3-ethylsulfanyl-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(2-oxochromene-3-carbonyl)carbamoyloxymethyl]-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: 173491869
• Molecular Formula: C41H40N4O11S
• Molecular Weight: 796.85 g/mol
• Exact Mass: 796.24
• IUPAC Name: [(1S,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(2-oxochromene-3-carbonyl)carbamoyloxymethyl]-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: CCS[C@@H]1c2c(OC(C)=O)c(C)c3c(c2[C@H](COC(=O)NC(=O)c2cc4ccccc4oc2=O)N2C1[C@@H]1c4c(cc(C)c(OC)c4O)C[C@H]([C@@H]2C#N)N1C)OCO3
• InChI: InChI=1S/C41H40N4O11S/c1-7-57-38-30-29(37-36(53-17-54-37)19(3)35(30)55-20(4)46)26(16-52-41(50)43-39(48)23-13-21-10-8-9-11-27(21)56-40(23)49)45-25(15-42)24-14-22-12-18(2)34(51-6)33(47)28(22)31(32(38)45)44(24)5/h8-13,24-26,31-32,38,47H,7,14,16-17H2,1-6H3,(H,43,48,50)/t24-,25+,26+,31+,32?,38-/m1/s1
• InChIKey: PWGLZAMIZDYBHT-XYYKXGTOSA-N
• XLogP: 5.37
• TPSA: 190.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.85
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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-3-ethylsulfanyl-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(2-oxochromene-3-carbonyl)carbamoyloxymethyl]-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-3-ethylsulfanyl-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(2-oxochromene-3-carbonyl)carbamoyloxymethyl]-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 173491869) is [(1S,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(2-oxochromene-3-carbonyl)carbamoyloxymethyl]-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-3-ethylsulfanyl-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(2-oxochromene-3-carbonyl)carbamoyloxymethyl]-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-3-ethylsulfanyl-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(2-oxochromene-3-carbonyl)carbamoyloxymethyl]-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 CCS[C@@H]1c2c(OC(C)=O)c(C)c3c(c2[C@H](COC(=O)NC(=O)c2cc4ccccc4oc2=O)N2C1[C@@H]1c4c(cc(C)c(OC)c4O)C[C@H]([C@@H]2C#N)N1C)OCO3.

What is the InChIKey of [(1S,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(2-oxochromene-3-carbonyl)carbamoyloxymethyl]-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 PWGLZAMIZDYBHT-XYYKXGTOSA-N. The full InChI is InChI=1S/C41H40N4O11S/c1-7-57-38-30-29(37-36(53-17-54-37)19(3)35(30)55-20(4)46)26(16-52-41(50)43-39(48)23-13-21-10-8-9-11-27(21)56-40(23)49)45-25(15-42)24-14-22-12-18(2)34(51-6)33(47)28(22)31(32(38)45)44(24)5/h8-13,24-26,31-32,38,47H,7,14,16-17H2,1-6H3,(H,43,48,50)/t24-,25+,26+,31+,32?,38-/m1/s1.

What are the key properties of [(1S,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(2-oxochromene-3-carbonyl)carbamoyloxymethyl]-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-3-ethylsulfanyl-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(2-oxochromene-3-carbonyl)carbamoyloxymethyl]-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 796.85 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(2-oxochromene-3-carbonyl)carbamoyloxymethyl]-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 173491869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).