[(1R,3R,11S,12R,14S,26R)-12-cyano-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] carbonofluoridate

C41H40FN5O8S — CID 58659006

About [(1R,3R,11S,12R,14S,26R)-12-cyano-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] carbonofluoridate

[(1R,3R,11S,12R,14S,26R)-12-cyano-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] carbonofluoridate (PubChem CID 58659006) has the molecular formula C41H40FN5O8S and a molecular weight of 781.86 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14S,26R)-12-cyano-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] carbonofluoridate.

Molecular Properties

• Compound Name: [(1R,3R,11S,12R,14S,26R)-12-cyano-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] carbonofluoridate
• PubChem CID: 58659006
• Molecular Formula: C41H40FN5O8S
• Molecular Weight: 781.86 g/mol
• Exact Mass: 781.26
• IUPAC Name: [(1R,3R,11S,12R,14S,26R)-12-cyano-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] carbonofluoridate
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@]5(NCCc6c5[nH]c5ccccc65)C(=O)COC[C@H](c5c6c(c(C)c(OC(=O)F)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C41H40FN5O8S/c1-18-11-20-12-24-25(13-43)47-26-14-52-15-27(48)41(39-22(9-10-44-41)21-7-5-6-8-23(21)45-39)16-56-38(32(47)31(46(24)3)28(20)33(49)34(18)51-4)30-29(26)37-36(53-17-54-37)19(2)35(30)55-40(42)50/h5-8,11,24-26,31-32,38,44-45,49H,9-10,12,14-17H2,1-4H3/t24-,25-,26+,31+,32?,38+,41-/m0/s1
• InChIKey: WLMNHDFVNPZUOY-BVVKMQLKSA-N
• XLogP: 5.34
• TPSA: 158.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.86
LogP ≤ 5	5.34
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': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12R,14S,26R)-12-cyano-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] carbonofluoridate?

The IUPAC name of [(1R,3R,11S,12R,14S,26R)-12-cyano-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] carbonofluoridate (CID 58659006) is [(1R,3R,11S,12R,14S,26R)-12-cyano-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] carbonofluoridate.

What is the SMILES notation for [(1R,3R,11S,12R,14S,26R)-12-cyano-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] carbonofluoridate?

The canonical SMILES for [(1R,3R,11S,12R,14S,26R)-12-cyano-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] carbonofluoridate is COc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@]5(NCCc6c5[nH]c5ccccc65)C(=O)COC[C@H](c5c6c(c(C)c(OC(=O)F)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of [(1R,3R,11S,12R,14S,26R)-12-cyano-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] carbonofluoridate?

The InChIKey is WLMNHDFVNPZUOY-BVVKMQLKSA-N. The full InChI is InChI=1S/C41H40FN5O8S/c1-18-11-20-12-24-25(13-43)47-26-14-52-15-27(48)41(39-22(9-10-44-41)21-7-5-6-8-23(21)45-39)16-56-38(32(47)31(46(24)3)28(20)33(49)34(18)51-4)30-29(26)37-36(53-17-54-37)19(2)35(30)55-40(42)50/h5-8,11,24-26,31-32,38,44-45,49H,9-10,12,14-17H2,1-4H3/t24-,25-,26+,31+,32?,38+,41-/m0/s1.

What are the key properties of [(1R,3R,11S,12R,14S,26R)-12-cyano-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] carbonofluoridate?

[(1R,3R,11S,12R,14S,26R)-12-cyano-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] carbonofluoridate has a molecular weight of 781.86 g/mol, XLogP of 5.34, 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-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] carbonofluoridate is sourced from PubChem (CID 58659006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).