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

C43H44FN5O8S — CID 58659010

About [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-3',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'-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-3',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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate (PubChem CID 58659010) has the molecular formula C43H44FN5O8S and a molecular weight of 809.92 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-3',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'-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-3',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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
• PubChem CID: 58659010
• Molecular Formula: C43H44FN5O8S
• Molecular Weight: 809.92 g/mol
• Exact Mass: 809.29
• IUPAC Name: [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-3',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'-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(NC(C)Cc6c5[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/C43H44FN5O8S/c1-18-9-22-11-27-28(13-45)49-29-14-54-15-30(51)43(42-25(10-19(2)47-43)24-12-23(44)7-8-26(24)46-42)16-58-41(35(49)34(48(27)5)31(22)36(52)37(18)53-6)33-32(29)40-39(55-17-56-40)20(3)38(33)57-21(4)50/h7-9,12,19,27-29,34-35,41,46-47,52H,10-11,14-17H2,1-6H3/t19?,27-,28-,29+,34+,35?,41+,43-/m0/s1
• InChIKey: UKPDDXCEMUWUKT-PLFTYIGCSA-N
• XLogP: 5.32
• TPSA: 158.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.92
LogP ≤ 5	5.32
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-3',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'-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-3',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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate (CID 58659010) is [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-3',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'-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-3',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'-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-3',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'-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(NC(C)Cc6c5[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-3',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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

The InChIKey is UKPDDXCEMUWUKT-PLFTYIGCSA-N. The full InChI is InChI=1S/C43H44FN5O8S/c1-18-9-22-11-27-28(13-45)49-29-14-54-15-30(51)43(42-25(10-19(2)47-43)24-12-23(44)7-8-26(24)46-42)16-58-41(35(49)34(48(27)5)31(22)36(52)37(18)53-6)33-32(29)40-39(55-17-56-40)20(3)38(33)57-21(4)50/h7-9,12,19,27-29,34-35,41,46-47,52H,10-11,14-17H2,1-6H3/t19?,27-,28-,29+,34+,35?,41+,43-/m0/s1.

What are the key properties of [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-3',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'-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-3',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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate has a molecular weight of 809.92 g/mol, XLogP of 5.32, 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-3',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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate is sourced from PubChem (CID 58659010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).