[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;methane

C88H105N7O21S2 — CID 162176589

About [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;methane

[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;methane (PubChem CID 162176589) has the molecular formula C88H105N7O21S2 and a molecular weight of 1660.97 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;methane.

Molecular Properties

• Compound Name: [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;methane
• PubChem CID: 162176589
• Molecular Formula: C88H105N7O21S2
• Molecular Weight: 1660.97 g/mol
• Exact Mass: 1659.68
• IUPAC Name: [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;methane
• SMILES: C.C.C.C=CCOc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC1=O)N1C3[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]1C#N)N3C)OCO5)NCC2.C=CCOc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC1=O)N1C3[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]1O)N3C)OCO5)NCC2
• InChI: InChI=1S/C43H46N4O10S.C42H47N3O11S.3CH4/c1-8-11-53-30-14-23-9-10-45-43(25(23)15-29(30)51-6)18-58-41-33-32(40-39(55-19-56-40)21(3)38(33)57-22(4)48)28(17-54-42(43)50)47-27(16-44)26-13-24-12-20(2)37(52-7)36(49)31(24)34(35(41)47)46(26)5;1-8-11-52-28-14-22-9-10-43-42(24(22)15-27(28)50-6)17-57-39-31-30(38-37(54-18-55-38)20(3)36(31)56-21(4)46)26(16-53-41(42)49)45-33(39)32-29-23(13-25(40(45)48)44(32)5)12-19(2)35(51-7)34(29)47;;;/h8,12,14-15,26-28,34-35,41,45,49H,1,9-11,13,17-19H2,2-7H3;8,12,14-15,25-26,32-33,39-40,43,47-48H,1,9-11,13,16-18H2,2-7H3;3*1H4/t26-,27-,28-,34+,35?,41+,43+;25-,26-,32+,33?,39+,40-,42+;;;/m00.../s1
• InChIKey: ZOLYNRCDPAUISK-AYPQSBOASA-N
• XLogP: 11.03
• TPSA: 319.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1660.97
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;methane?

The IUPAC name of [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;methane (CID 162176589) is [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;methane.

What is the SMILES notation for [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;methane?

The canonical SMILES for [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;methane is C.C.C.C=CCOc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC1=O)N1C3[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]1C#N)N3C)OCO5)NCC2.C=CCOc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC1=O)N1C3[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]1O)N3C)OCO5)NCC2.

What is the InChIKey of [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;methane?

The InChIKey is ZOLYNRCDPAUISK-AYPQSBOASA-N. The full InChI is InChI=1S/C43H46N4O10S.C42H47N3O11S.3CH4/c1-8-11-53-30-14-23-9-10-45-43(25(23)15-29(30)51-6)18-58-41-33-32(40-39(55-19-56-40)21(3)38(33)57-22(4)48)28(17-54-42(43)50)47-27(16-44)26-13-24-12-20(2)37(52-7)36(49)31(24)34(35(41)47)46(26)5;1-8-11-52-28-14-22-9-10-43-42(24(22)15-27(28)50-6)17-57-39-31-30(38-37(54-18-55-38)20(3)36(31)56-21(4)46)26(16-53-41(42)49)45-33(39)32-29-23(13-25(40(45)48)44(32)5)12-19(2)35(51-7)34(29)47;;;/h8,12,14-15,26-28,34-35,41,45,49H,1,9-11,13,17-19H2,2-7H3;8,12,14-15,25-26,32-33,39-40,43,47-48H,1,9-11,13,16-18H2,2-7H3;3*1H4/t26-,27-,28-,34+,35?,41+,43+;25-,26-,32+,33?,39+,40-,42+;;;/m00.../s1.

What are the key properties of [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;methane?

[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;methane has a molecular weight of 1660.97 g/mol, XLogP of 11.03, 12 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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] acetate;methane is sourced from PubChem (CID 162176589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).