[(1R,3R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-22-yl] 2,2,2-trifluoroacetate

C45H47F3N4O12S — CID 173465576

About [(1R,3R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-22-yl] 2,2,2-trifluoroacetate

[(1R,3R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-22-yl] 2,2,2-trifluoroacetate (PubChem CID 173465576) has the molecular formula C45H47F3N4O12S and a molecular weight of 924.95 g/mol. Its IUPAC name is [(1R,3R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-22-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1R,3R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-22-yl] 2,2,2-trifluoroacetate
• PubChem CID: 173465576
• Molecular Formula: C45H47F3N4O12S
• Molecular Weight: 924.95 g/mol
• Exact Mass: 924.29
• IUPAC Name: [(1R,3R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-22-yl] 2,2,2-trifluoroacetate
• SMILES: COc1cc2c(cc1OC(=O)OC(C)(C)C)CCN[C@]21CS[C@@H]2c3c(OC(=O)C(F)(F)F)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
• InChI: InChI=1S/C45H47F3N4O12S/c1-19-11-22-12-24-25(15-49)52-26-16-59-40(54)44(23-14-27(57-7)28(13-21(23)9-10-50-44)62-42(56)64-43(3,4)5)17-65-39(33(52)32(51(24)6)29(22)34(53)35(19)58-8)31-30(26)38-37(60-18-61-38)20(2)36(31)63-41(55)45(46,47)48/h11,13-14,24-26,32-33,39,50,53H,9-10,12,16-18H2,1-8H3/t24-,25+,26+,32-,33?,39-,44-/m1/s1
• InChIKey: CNTVYXKYLDSEOV-NAZCFIQCSA-N
• XLogP: 6.14
• TPSA: 187.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.95
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-22-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1R,3R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-22-yl] 2,2,2-trifluoroacetate (CID 173465576) is [(1R,3R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-22-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1R,3R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-22-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1R,3R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-22-yl] 2,2,2-trifluoroacetate is COc1cc2c(cc1OC(=O)OC(C)(C)C)CCN[C@]21CS[C@@H]2c3c(OC(=O)C(F)(F)F)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.

What is the InChIKey of [(1R,3R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-22-yl] 2,2,2-trifluoroacetate?

The InChIKey is CNTVYXKYLDSEOV-NAZCFIQCSA-N. The full InChI is InChI=1S/C45H47F3N4O12S/c1-19-11-22-12-24-25(15-49)52-26-16-59-40(54)44(23-14-27(57-7)28(13-21(23)9-10-50-44)62-42(56)64-43(3,4)5)17-65-39(33(52)32(51(24)6)29(22)34(53)35(19)58-8)31-30(26)38-37(60-18-61-38)20(2)36(31)63-41(55)45(46,47)48/h11,13-14,24-26,32-33,39,50,53H,9-10,12,16-18H2,1-8H3/t24-,25+,26+,32-,33?,39-,44-/m1/s1.

What are the key properties of [(1R,3R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-22-yl] 2,2,2-trifluoroacetate?

[(1R,3R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-22-yl] 2,2,2-trifluoroacetate has a molecular weight of 924.95 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-22-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 173465576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).