[(1R,2R,3R,13R,15R,16S)-15-cyano-3-[[(1S,3S)-1,6-dimethyl-3-[(prop-2-enoxycarbonylamino)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylsulfanyl]-22-hydroxy-21-methoxy-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl formate

C47H54N6O8S — CID 167667041

About [(1R,2R,3R,13R,15R,16S)-15-cyano-3-[[(1S,3S)-1,6-dimethyl-3-[(prop-2-enoxycarbonylamino)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylsulfanyl]-22-hydroxy-21-methoxy-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl formate

[(1R,2R,3R,13R,15R,16S)-15-cyano-3-[[(1S,3S)-1,6-dimethyl-3-[(prop-2-enoxycarbonylamino)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylsulfanyl]-22-hydroxy-21-methoxy-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl formate (PubChem CID 167667041) has the molecular formula C47H54N6O8S and a molecular weight of 863.05 g/mol. Its IUPAC name is [(1R,2R,3R,13R,15R,16S)-15-cyano-3-[[(1S,3S)-1,6-dimethyl-3-[(prop-2-enoxycarbonylamino)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylsulfanyl]-22-hydroxy-21-methoxy-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl formate.

Molecular Properties

• Compound Name: [(1R,2R,3R,13R,15R,16S)-15-cyano-3-[[(1S,3S)-1,6-dimethyl-3-[(prop-2-enoxycarbonylamino)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylsulfanyl]-22-hydroxy-21-methoxy-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl formate
• PubChem CID: 167667041
• Molecular Formula: C47H54N6O8S
• Molecular Weight: 863.05 g/mol
• Exact Mass: 862.37
• IUPAC Name: [(1R,2R,3R,13R,15R,16S)-15-cyano-3-[[(1S,3S)-1,6-dimethyl-3-[(prop-2-enoxycarbonylamino)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylsulfanyl]-22-hydroxy-21-methoxy-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl formate
• SMILES: C=CCOC(=O)NC[C@@H]1Cc2c([nH]c3ccc(C)cc23)[C@@](C)(CS[C@@H]2c3c(C)c(C)c4c(c3[C@H](COC=O)N3[C@@H]2[C@H]2c5c(cc(C)c(OC)c5O)C[C@@H]([C@@H]3C#N)N2C)OCO4)N1
• InChI: InChI=1S/C47H54N6O8S/c1-9-12-59-46(56)49-18-28-16-30-29-13-23(2)10-11-31(29)50-45(30)47(6,51-28)20-62-44-35-25(4)26(5)42-43(61-22-60-42)37(35)34(19-58-21-54)53-33(17-48)32-15-27-14-24(3)41(57-8)40(55)36(27)38(39(44)53)52(32)7/h9-11,13-14,21,28,32-34,38-39,44,50-51,55H,1,12,15-16,18-20,22H2,2-8H3,(H,49,56)/t28-,32-,33-,34-,38+,39+,44+,47+/m0/s1
• InChIKey: KIPGBZFISKHYEK-BENWUMRLSA-N
• XLogP: 6.36
• TPSA: 170.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.05
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	4
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,13R,15R,16S)-15-cyano-3-[[(1S,3S)-1,6-dimethyl-3-[(prop-2-enoxycarbonylamino)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylsulfanyl]-22-hydroxy-21-methoxy-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl formate?

The IUPAC name of [(1R,2R,3R,13R,15R,16S)-15-cyano-3-[[(1S,3S)-1,6-dimethyl-3-[(prop-2-enoxycarbonylamino)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylsulfanyl]-22-hydroxy-21-methoxy-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl formate (CID 167667041) is [(1R,2R,3R,13R,15R,16S)-15-cyano-3-[[(1S,3S)-1,6-dimethyl-3-[(prop-2-enoxycarbonylamino)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylsulfanyl]-22-hydroxy-21-methoxy-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl formate.

What is the SMILES notation for [(1R,2R,3R,13R,15R,16S)-15-cyano-3-[[(1S,3S)-1,6-dimethyl-3-[(prop-2-enoxycarbonylamino)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylsulfanyl]-22-hydroxy-21-methoxy-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl formate?

The canonical SMILES for [(1R,2R,3R,13R,15R,16S)-15-cyano-3-[[(1S,3S)-1,6-dimethyl-3-[(prop-2-enoxycarbonylamino)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylsulfanyl]-22-hydroxy-21-methoxy-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl formate is C=CCOC(=O)NC[C@@H]1Cc2c([nH]c3ccc(C)cc23)[C@@](C)(CS[C@@H]2c3c(C)c(C)c4c(c3[C@H](COC=O)N3[C@@H]2[C@H]2c5c(cc(C)c(OC)c5O)C[C@@H]([C@@H]3C#N)N2C)OCO4)N1.

What is the InChIKey of [(1R,2R,3R,13R,15R,16S)-15-cyano-3-[[(1S,3S)-1,6-dimethyl-3-[(prop-2-enoxycarbonylamino)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylsulfanyl]-22-hydroxy-21-methoxy-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl formate?

The InChIKey is KIPGBZFISKHYEK-BENWUMRLSA-N. The full InChI is InChI=1S/C47H54N6O8S/c1-9-12-59-46(56)49-18-28-16-30-29-13-23(2)10-11-31(29)50-45(30)47(6,51-28)20-62-44-35-25(4)26(5)42-43(61-22-60-42)37(35)34(19-58-21-54)53-33(17-48)32-15-27-14-24(3)41(57-8)40(55)36(27)38(39(44)53)52(32)7/h9-11,13-14,21,28,32-34,38-39,44,50-51,55H,1,12,15-16,18-20,22H2,2-8H3,(H,49,56)/t28-,32-,33-,34-,38+,39+,44+,47+/m0/s1.

What are the key properties of [(1R,2R,3R,13R,15R,16S)-15-cyano-3-[[(1S,3S)-1,6-dimethyl-3-[(prop-2-enoxycarbonylamino)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylsulfanyl]-22-hydroxy-21-methoxy-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl formate?

[(1R,2R,3R,13R,15R,16S)-15-cyano-3-[[(1S,3S)-1,6-dimethyl-3-[(prop-2-enoxycarbonylamino)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylsulfanyl]-22-hydroxy-21-methoxy-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl formate has a molecular weight of 863.05 g/mol, XLogP of 6.36, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,13R,15R,16S)-15-cyano-3-[[(1S,3S)-1,6-dimethyl-3-[(prop-2-enoxycarbonylamino)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylsulfanyl]-22-hydroxy-21-methoxy-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl formate is sourced from PubChem (CID 167667041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).