[(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-30-carboxylate;methane

C103H108N8O24S2 — CID 159323438

About [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-30-carboxylate;methane

[(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-30-carboxylate;methane (PubChem CID 159323438) has the molecular formula C103H108N8O24S2 and a molecular weight of 1906.16 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-30-carboxylate;methane.

Molecular Properties

• Compound Name: [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-30-carboxylate;methane
• PubChem CID: 159323438
• Molecular Formula: C103H108N8O24S2
• Molecular Weight: 1906.16 g/mol
• Exact Mass: 1904.69
• IUPAC Name: [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-30-carboxylate;methane
• SMILES: C.C.COc1cc2c(cc1OC(=O)/C=C/c1ccccc1)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4.COc1cc2c(cc1OC(=O)/C=C/c1ccccc1)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(=O)OC(C)(C)C)OCO4
• InChI: InChI=1S/C53H54N4O13S.C48H46N4O11S.2CH4/c1-26-18-31-19-33-34(22-54)56-35-23-65-50(61)53(32-21-36(63-7)37(20-30(32)16-17-55-53)69-38(59)15-14-29-12-10-9-11-13-29)24-71-49(41-40(35)48-47(66-25-67-48)27(2)46(41)68-28(3)58)43(56)42(39(31)44(60)45(26)64-8)57(33)51(62)70-52(4,5)6;1-23-15-28-16-30-31(19-49)52-32-20-59-47(56)48(29-18-33(57-4)34(17-27(29)13-14-50-48)63-35(54)12-11-26-9-7-6-8-10-26)21-64-46(40(52)39(51-30)36(28)41(55)42(23)58-5)38-37(32)45-44(60-22-61-45)24(2)43(38)62-25(3)53;;/h9-15,18,20-21,33-35,42-43,49,55,60H,16-17,19,23-25H2,1-8H3;6-12,15,17-18,30-32,39-40,46,50-51,55H,13-14,16,20-22H2,1-5H3;2*1H4/b15-14+;12-11+;;/t33-,34-,35-,42+,43?,49+,53+;30-,31-,32-,39+,40?,46+,48+;;/m00../s1
• InChIKey: LEBDBDOCDQPHBQ-XADQUJSXSA-N
• XLogP: 14.04
• TPSA: 391.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 12
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1906.16
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-dimethyl-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] (E)-3-phenylprop-2-enoate;tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-30-carboxylate;methane?

The IUPAC name of [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-30-carboxylate;methane (CID 159323438) is [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-30-carboxylate;methane.

What is the SMILES notation for [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-30-carboxylate;methane?

The canonical SMILES for [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-30-carboxylate;methane is C.C.COc1cc2c(cc1OC(=O)/C=C/c1ccccc1)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4.COc1cc2c(cc1OC(=O)/C=C/c1ccccc1)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(=O)OC(C)(C)C)OCO4.

What is the InChIKey of [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-30-carboxylate;methane?

The InChIKey is LEBDBDOCDQPHBQ-XADQUJSXSA-N. The full InChI is InChI=1S/C53H54N4O13S.C48H46N4O11S.2CH4/c1-26-18-31-19-33-34(22-54)56-35-23-65-50(61)53(32-21-36(63-7)37(20-30(32)16-17-55-53)69-38(59)15-14-29-12-10-9-11-13-29)24-71-49(41-40(35)48-47(66-25-67-48)27(2)46(41)68-28(3)58)43(56)42(39(31)44(60)45(26)64-8)57(33)51(62)70-52(4,5)6;1-23-15-28-16-30-31(19-49)52-32-20-59-47(56)48(29-18-33(57-4)34(17-27(29)13-14-50-48)63-35(54)12-11-26-9-7-6-8-10-26)21-64-46(40(52)39(51-30)36(28)41(55)42(23)58-5)38-37(32)45-44(60-22-61-45)24(2)43(38)62-25(3)53;;/h9-15,18,20-21,33-35,42-43,49,55,60H,16-17,19,23-25H2,1-8H3;6-12,15,17-18,30-32,39-40,46,50-51,55H,13-14,16,20-22H2,1-5H3;2*1H4/b15-14+;12-11+;;/t33-,34-,35-,42+,43?,49+,53+;30-,31-,32-,39+,40?,46+,48+;;/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-dimethyl-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] (E)-3-phenylprop-2-enoate;tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-30-carboxylate;methane?

[(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-30-carboxylate;methane has a molecular weight of 1906.16 g/mol, XLogP of 14.04, 12 rotatable bonds, 5 hydrogen bond donors, and 33 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-dimethyl-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] (E)-3-phenylprop-2-enoate;tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-30-carboxylate;methane is sourced from PubChem (CID 159323438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).