[(1R,3R,11S,12R,14R,26R)-5-acetyloxy-12-cyano-6'-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]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-5,22-diacetyloxy-12-cyano-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] acetate

C86H90N8O23S2 — CID 159273484

About [(1R,3R,11S,12R,14R,26R)-5-acetyloxy-12-cyano-6'-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]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-5,22-diacetyloxy-12-cyano-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] acetate

[(1R,3R,11S,12R,14R,26R)-5-acetyloxy-12-cyano-6'-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]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-5,22-diacetyloxy-12-cyano-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] acetate (PubChem CID 159273484) has the molecular formula C86H90N8O23S2 and a molecular weight of 1667.83 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,26R)-5-acetyloxy-12-cyano-6'-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]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-5,22-diacetyloxy-12-cyano-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] acetate.

Molecular Properties

• Compound Name: [(1R,3R,11S,12R,14R,26R)-5-acetyloxy-12-cyano-6'-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]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-5,22-diacetyloxy-12-cyano-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] acetate
• PubChem CID: 159273484
• Molecular Formula: C86H90N8O23S2
• Molecular Weight: 1667.83 g/mol
• Exact Mass: 1666.56
• IUPAC Name: [(1R,3R,11S,12R,14R,26R)-5-acetyloxy-12-cyano-6'-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]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-5,22-diacetyloxy-12-cyano-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] acetate
• SMILES: COc1cc2c(cc1O)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)c3OC(C)=O)C[C@@H]([C@@H]1C#N)N2C)OCO4.COc1cc2c(cc1OC(C)=O)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)c3OC(C)=O)C[C@@H]([C@@H]1C#N)N2C)OCO4
• InChI: InChI=1S/C44H46N4O12S.C42H44N4O11S/c1-19-11-25-12-27-28(15-45)48-29-16-55-43(52)44(26-14-30(53-7)31(58-21(3)49)13-24(26)9-10-46-44)17-61-42(34-33(29)40-39(56-18-57-40)20(2)38(34)59-22(4)50)36(48)35(47(27)6)32(25)41(37(19)54-8)60-23(5)51;1-18-10-23-11-25-26(14-43)46-27-15-53-41(50)42(24-13-29(51-6)28(49)12-22(24)8-9-44-42)16-58-40(32-31(27)38-37(54-17-55-38)19(2)36(32)56-20(3)47)34(46)33(45(25)5)30(23)39(35(18)52-7)57-21(4)48/h11,13-14,27-29,35-36,42,46H,9-10,12,16-18H2,1-8H3;10,12-13,25-27,33-34,40,44,49H,8-9,11,15-17H2,1-7H3/t27-,28-,29-,35+,36?,42+,44+;25-,26-,27-,33+,34?,40+,42+/m00/s1
• InChIKey: KXZQNNFYCQWGAR-BNCFQSSLSA-N
• XLogP: 8.63
• TPSA: 362.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 9
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.83
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12R,14R,26R)-5-acetyloxy-12-cyano-6'-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]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-5,22-diacetyloxy-12-cyano-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] acetate?

The IUPAC name of [(1R,3R,11S,12R,14R,26R)-5-acetyloxy-12-cyano-6'-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]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-5,22-diacetyloxy-12-cyano-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] acetate (CID 159273484) is [(1R,3R,11S,12R,14R,26R)-5-acetyloxy-12-cyano-6'-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]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-5,22-diacetyloxy-12-cyano-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] acetate.

What is the SMILES notation for [(1R,3R,11S,12R,14R,26R)-5-acetyloxy-12-cyano-6'-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]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-5,22-diacetyloxy-12-cyano-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] acetate?

The canonical SMILES for [(1R,3R,11S,12R,14R,26R)-5-acetyloxy-12-cyano-6'-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]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-5,22-diacetyloxy-12-cyano-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] acetate is COc1cc2c(cc1O)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)c3OC(C)=O)C[C@@H]([C@@H]1C#N)N2C)OCO4.COc1cc2c(cc1OC(C)=O)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)c3OC(C)=O)C[C@@H]([C@@H]1C#N)N2C)OCO4.

What is the InChIKey of [(1R,3R,11S,12R,14R,26R)-5-acetyloxy-12-cyano-6'-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]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-5,22-diacetyloxy-12-cyano-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] acetate?

The InChIKey is KXZQNNFYCQWGAR-BNCFQSSLSA-N. The full InChI is InChI=1S/C44H46N4O12S.C42H44N4O11S/c1-19-11-25-12-27-28(15-45)48-29-16-55-43(52)44(26-14-30(53-7)31(58-21(3)49)13-24(26)9-10-46-44)17-61-42(34-33(29)40-39(56-18-57-40)20(2)38(34)59-22(4)50)36(48)35(47(27)6)32(25)41(37(19)54-8)60-23(5)51;1-18-10-23-11-25-26(14-43)46-27-15-53-41(50)42(24-13-29(51-6)28(49)12-22(24)8-9-44-42)16-58-40(32-31(27)38-37(54-17-55-38)19(2)36(32)56-20(3)47)34(46)33(45(25)5)30(23)39(35(18)52-7)57-21(4)48/h11,13-14,27-29,35-36,42,46H,9-10,12,16-18H2,1-8H3;10,12-13,25-27,33-34,40,44,49H,8-9,11,15-17H2,1-7H3/t27-,28-,29-,35+,36?,42+,44+;25-,26-,27-,33+,34?,40+,42+/m00/s1.

What are the key properties of [(1R,3R,11S,12R,14R,26R)-5-acetyloxy-12-cyano-6'-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]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-5,22-diacetyloxy-12-cyano-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] acetate?

[(1R,3R,11S,12R,14R,26R)-5-acetyloxy-12-cyano-6'-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]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-5,22-diacetyloxy-12-cyano-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] acetate has a molecular weight of 1667.83 g/mol, XLogP of 8.63, 9 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14R,26R)-5-acetyloxy-12-cyano-6'-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]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-5,22-diacetyloxy-12-cyano-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] acetate is sourced from PubChem (CID 159273484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).