[(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-7,21,31-trimethyl-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate

C42H42FN5O8S — CID 58658985

About [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-7,21,31-trimethyl-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate

[(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-7,21,31-trimethyl-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate (PubChem CID 58658985) has the molecular formula C42H42FN5O8S and a molecular weight of 795.89 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-7,21,31-trimethyl-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-7,21,31-trimethyl-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
• PubChem CID: 58658985
• Molecular Formula: C42H42FN5O8S
• Molecular Weight: 795.89 g/mol
• Exact Mass: 795.27
• IUPAC Name: [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-7,21,31-trimethyl-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@]5(NCCc6c5[nH]c5ccc(F)cc65)C(=O)COC[C@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C42H42FN5O8S/c1-18-10-21-11-26-27(13-44)48-28-14-53-15-29(50)42(41-23(8-9-45-42)24-12-22(43)6-7-25(24)46-41)16-57-40(34(48)33(47(26)4)30(21)35(51)36(18)52-5)32-31(28)39-38(54-17-55-39)19(2)37(32)56-20(3)49/h6-7,10,12,26-28,33-34,40,45-46,51H,8-9,11,14-17H2,1-5H3/t26-,27-,28+,33+,34?,40+,42-/m0/s1
• InChIKey: AASZKWDFJYGGJU-PQNNPDBCSA-N
• XLogP: 4.94
• TPSA: 158.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.89
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
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-6'-fluoro-5-hydroxy-6-methoxy-7,21,31-trimethyl-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

The IUPAC name of [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-7,21,31-trimethyl-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate (CID 58658985) is [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-7,21,31-trimethyl-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate.

What is the SMILES notation for [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-7,21,31-trimethyl-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

The canonical SMILES for [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-7,21,31-trimethyl-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate is COc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@]5(NCCc6c5[nH]c5ccc(F)cc65)C(=O)COC[C@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-7,21,31-trimethyl-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

The InChIKey is AASZKWDFJYGGJU-PQNNPDBCSA-N. The full InChI is InChI=1S/C42H42FN5O8S/c1-18-10-21-11-26-27(13-44)48-28-14-53-15-29(50)42(41-23(8-9-45-42)24-12-22(43)6-7-25(24)46-41)16-57-40(34(48)33(47(26)4)30(21)35(51)36(18)52-5)32-31(28)39-38(54-17-55-39)19(2)37(32)56-20(3)49/h6-7,10,12,26-28,33-34,40,45-46,51H,8-9,11,14-17H2,1-5H3/t26-,27-,28+,33+,34?,40+,42-/m0/s1.

What are the key properties of [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-7,21,31-trimethyl-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

[(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-7,21,31-trimethyl-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate has a molecular weight of 795.89 g/mol, XLogP of 4.94, 2 rotatable bonds, 3 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-6'-fluoro-5-hydroxy-6-methoxy-7,21,31-trimethyl-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate is sourced from PubChem (CID 58658985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).