[(1R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-6-methoxy-2',7,21,31-tetramethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate

C43H45N5O8S — CID 58658979

About [(1R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-6-methoxy-2',7,21,31-tetramethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate

[(1R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-6-methoxy-2',7,21,31-tetramethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate (PubChem CID 58658979) has the molecular formula C43H45N5O8S and a molecular weight of 791.93 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-6-methoxy-2',7,21,31-tetramethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-6-methoxy-2',7,21,31-tetramethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate
• PubChem CID: 58658979
• Molecular Formula: C43H45N5O8S
• Molecular Weight: 791.93 g/mol
• Exact Mass: 791.30
• IUPAC Name: [(1R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-6-methoxy-2',7,21,31-tetramethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@]5(C(=O)COC[C@H](c6c7c(c(C)c(OC(C)=O)c64)OCO7)N3[C@@H](C#N)[C@H](C2)N1C)c1[nH]c2ccccc2c1CCN5C
• InChI: InChI=1S/C43H45N5O8S/c1-20-13-23-14-27-28(15-44)48-29-16-53-17-30(50)43(42-25(11-12-46(43)4)24-9-7-8-10-26(24)45-42)18-57-41(35(48)34(47(27)5)31(23)36(51)37(20)52-6)33-32(29)40-39(54-19-55-40)21(2)38(33)56-22(3)49/h7-10,13,27-29,34-35,41,45,51H,11-12,14,16-19H2,1-6H3/t27-,28-,29+,34+,35?,41+,43-/m0/s1
• InChIKey: QPYOPPAVPIHEDR-CJCKGDBPSA-N
• XLogP: 5.14
• TPSA: 149.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.93
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-6-methoxy-2',7,21,31-tetramethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate?

The IUPAC name of [(1R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-6-methoxy-2',7,21,31-tetramethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate (CID 58658979) is [(1R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-6-methoxy-2',7,21,31-tetramethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate.

What is the SMILES notation for [(1R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-6-methoxy-2',7,21,31-tetramethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate?

The canonical SMILES for [(1R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-6-methoxy-2',7,21,31-tetramethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate is COc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@]5(C(=O)COC[C@H](c6c7c(c(C)c(OC(C)=O)c64)OCO7)N3[C@@H](C#N)[C@H](C2)N1C)c1[nH]c2ccccc2c1CCN5C.

What is the InChIKey of [(1R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-6-methoxy-2',7,21,31-tetramethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate?

The InChIKey is QPYOPPAVPIHEDR-CJCKGDBPSA-N. The full InChI is InChI=1S/C43H45N5O8S/c1-20-13-23-14-27-28(15-44)48-29-16-53-17-30(50)43(42-25(11-12-46(43)4)24-9-7-8-10-26(24)45-42)18-57-41(35(48)34(47(27)5)31(23)36(51)37(20)52-6)33-32(29)40-39(54-19-55-40)21(2)38(33)56-22(3)49/h7-10,13,27-29,34-35,41,45,51H,11-12,14,16-19H2,1-6H3/t27-,28-,29+,34+,35?,41+,43-/m0/s1.

What are the key properties of [(1R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-6-methoxy-2',7,21,31-tetramethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate?

[(1R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-6-methoxy-2',7,21,31-tetramethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate has a molecular weight of 791.93 g/mol, XLogP of 5.14, 2 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-6-methoxy-2',7,21,31-tetramethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate is sourced from PubChem (CID 58658979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).