[(1R,3R,11S,12R,14R,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] acetate;(1R,3R,11S,12R,14R,26R)-5,22-dihydroxy-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile

C82H84N10O15S2 — CID 159617031

About [(1R,3R,11S,12R,14R,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] acetate;(1R,3R,11S,12R,14R,26R)-5,22-dihydroxy-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile

[(1R,3R,11S,12R,14R,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] acetate;(1R,3R,11S,12R,14R,26R)-5,22-dihydroxy-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile (PubChem CID 159617031) has the molecular formula C82H84N10O15S2 and a molecular weight of 1513.76 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,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] acetate;(1R,3R,11S,12R,14R,26R)-5,22-dihydroxy-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile.

Molecular Properties

• Compound Name: [(1R,3R,11S,12R,14R,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] acetate;(1R,3R,11S,12R,14R,26R)-5,22-dihydroxy-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile
• PubChem CID: 159617031
• Molecular Formula: C82H84N10O15S2
• Molecular Weight: 1513.76 g/mol
• Exact Mass: 1512.56
• IUPAC Name: [(1R,3R,11S,12R,14R,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] acetate;(1R,3R,11S,12R,14R,26R)-5,22-dihydroxy-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile
• 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(O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.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(C)=O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C42H43N5O8S.C40H41N5O7S/c1-19-12-22-13-26-27(14-43)47-28-15-52-16-29(49)42(41-24(10-11-44-42)23-8-6-7-9-25(23)45-41)17-56-40(34(47)33(46(26)4)30(22)35(50)36(19)51-5)32-31(28)39-38(53-18-54-39)20(2)37(32)55-21(3)48;1-18-11-20-12-24-25(13-41)45-26-14-50-15-27(46)40(39-22(9-10-42-40)21-7-5-6-8-23(21)43-39)16-53-38(30-29(26)37-36(51-17-52-37)19(2)33(30)47)32(45)31(44(24)3)28(20)34(48)35(18)49-4/h6-9,12,26-28,33-34,40,44-45,50H,10-11,13,15-18H2,1-5H3;5-8,11,24-26,31-32,38,42-43,47-48H,9-10,12,14-17H2,1-4H3/t26-,27-,28-,33+,34?,40+,42-;24-,25-,26-,31+,32?,38+,40-/m00/s1
• InChIKey: MNKGPISPBITQEJ-MIRACYJUSA-N
• XLogP: 9.37
• TPSA: 311.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 3
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1513.76
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

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,14R,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] acetate;(1R,3R,11S,12R,14R,26R)-5,22-dihydroxy-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile?

The IUPAC name of [(1R,3R,11S,12R,14R,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] acetate;(1R,3R,11S,12R,14R,26R)-5,22-dihydroxy-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile (CID 159617031) is [(1R,3R,11S,12R,14R,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] acetate;(1R,3R,11S,12R,14R,26R)-5,22-dihydroxy-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile.

What is the SMILES notation for [(1R,3R,11S,12R,14R,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] acetate;(1R,3R,11S,12R,14R,26R)-5,22-dihydroxy-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile?

The canonical SMILES for [(1R,3R,11S,12R,14R,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] acetate;(1R,3R,11S,12R,14R,26R)-5,22-dihydroxy-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile 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(O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.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(C)=O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of [(1R,3R,11S,12R,14R,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] acetate;(1R,3R,11S,12R,14R,26R)-5,22-dihydroxy-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile?

The InChIKey is MNKGPISPBITQEJ-MIRACYJUSA-N. The full InChI is InChI=1S/C42H43N5O8S.C40H41N5O7S/c1-19-12-22-13-26-27(14-43)47-28-15-52-16-29(49)42(41-24(10-11-44-42)23-8-6-7-9-25(23)45-41)17-56-40(34(47)33(46(26)4)30(22)35(50)36(19)51-5)32-31(28)39-38(53-18-54-39)20(2)37(32)55-21(3)48;1-18-11-20-12-24-25(13-41)45-26-14-50-15-27(46)40(39-22(9-10-42-40)21-7-5-6-8-23(21)43-39)16-53-38(30-29(26)37-36(51-17-52-37)19(2)33(30)47)32(45)31(44(24)3)28(20)34(48)35(18)49-4/h6-9,12,26-28,33-34,40,44-45,50H,10-11,13,15-18H2,1-5H3;5-8,11,24-26,31-32,38,42-43,47-48H,9-10,12,14-17H2,1-4H3/t26-,27-,28-,33+,34?,40+,42-;24-,25-,26-,31+,32?,38+,40-/m00/s1.

What are the key properties of [(1R,3R,11S,12R,14R,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] acetate;(1R,3R,11S,12R,14R,26R)-5,22-dihydroxy-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile?

[(1R,3R,11S,12R,14R,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] acetate;(1R,3R,11S,12R,14R,26R)-5,22-dihydroxy-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile has a molecular weight of 1513.76 g/mol, XLogP of 9.37, 3 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14R,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] acetate;(1R,3R,11S,12R,14R,26R)-5,22-dihydroxy-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile is sourced from PubChem (CID 159617031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).