[(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;methane

C86H95F6N7O23S2 — CID 159876131

About [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;methane

[(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;methane (PubChem CID 159876131) has the molecular formula C86H95F6N7O23S2 and a molecular weight of 1772.85 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;methane.

Molecular Properties

• Compound Name: [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;methane
• PubChem CID: 159876131
• Molecular Formula: C86H95F6N7O23S2
• Molecular Weight: 1772.85 g/mol
• Exact Mass: 1771.58
• IUPAC Name: [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;methane
• SMILES: C.C.C.COc1cc2c(cc1OC(=O)C(F)(F)F)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4.COc1cc2c(cc1OC(=O)C(F)(F)F)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4
• InChI: InChI=1S/C42H41F3N4O11S.C41H42F3N3O12S.3CH4/c1-17-9-21-10-23-24(13-46)49-25-14-56-39(52)41(22-12-26(54-5)27(11-20(22)7-8-47-41)60-40(53)42(43,44)45)15-61-38(32(49)31(48(23)4)28(21)33(51)34(17)55-6)30-29(25)37-36(57-16-58-37)18(2)35(30)59-19(3)50;1-16-9-20-10-22-37(50)47-23-13-55-38(51)40(21-12-24(53-5)25(11-19(21)7-8-45-40)59-39(52)41(42,43)44)14-60-36(30(47)29(46(22)4)26(20)31(49)32(16)54-6)28-27(23)35-34(56-15-57-35)17(2)33(28)58-18(3)48;;;/h9,11-12,23-25,31-32,38,47,51H,7-8,10,14-16H2,1-6H3;9,11-12,22-23,29-30,36-37,45,49-50H,7-8,10,13-15H2,1-6H3;3*1H4/t23-,24-,25-,31+,32?,38+,41+;22-,23-,29+,30?,36+,37-,40+;;;/m00.../s1
• InChIKey: NSXUJHWJJUEMPE-AHGBQPODSA-N
• XLogP: 10.83
• TPSA: 353.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 8
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1772.85
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

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)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;methane?

The IUPAC name of [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;methane (CID 159876131) is [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;methane.

What is the SMILES notation for [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;methane?

The canonical SMILES for [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;methane is C.C.C.COc1cc2c(cc1OC(=O)C(F)(F)F)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4.COc1cc2c(cc1OC(=O)C(F)(F)F)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4.

What is the InChIKey of [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;methane?

The InChIKey is NSXUJHWJJUEMPE-AHGBQPODSA-N. The full InChI is InChI=1S/C42H41F3N4O11S.C41H42F3N3O12S.3CH4/c1-17-9-21-10-23-24(13-46)49-25-14-56-39(52)41(22-12-26(54-5)27(11-20(22)7-8-47-41)60-40(53)42(43,44)45)15-61-38(32(49)31(48(23)4)28(21)33(51)34(17)55-6)30-29(25)37-36(57-16-58-37)18(2)35(30)59-19(3)50;1-16-9-20-10-22-37(50)47-23-13-55-38(51)40(21-12-24(53-5)25(11-19(21)7-8-45-40)59-39(52)41(42,43)44)14-60-36(30(47)29(46(22)4)26(20)31(49)32(16)54-6)28-27(23)35-34(56-15-57-35)17(2)33(28)58-18(3)48;;;/h9,11-12,23-25,31-32,38,47,51H,7-8,10,14-16H2,1-6H3;9,11-12,22-23,29-30,36-37,45,49-50H,7-8,10,13-15H2,1-6H3;3*1H4/t23-,24-,25-,31+,32?,38+,41+;22-,23-,29+,30?,36+,37-,40+;;;/m00.../s1.

What are the key properties of [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;methane?

[(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;methane has a molecular weight of 1772.85 g/mol, XLogP of 10.83, 8 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 2,2,2-trifluoroacetate;methane is sourced from PubChem (CID 159876131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).