tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-30-carboxylate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-22-yl] acetate

C85H92N8O22S2 — CID 158465083

About tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-30-carboxylate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-22-yl] acetate

tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-30-carboxylate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-22-yl] acetate (PubChem CID 158465083) has the molecular formula C85H92N8O22S2 and a molecular weight of 1641.84 g/mol. Its IUPAC name is tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-30-carboxylate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-22-yl] acetate.

Molecular Properties

• Compound Name: tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-30-carboxylate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-22-yl] acetate
• PubChem CID: 158465083
• Molecular Formula: C85H92N8O22S2
• Molecular Weight: 1641.84 g/mol
• Exact Mass: 1640.58
• IUPAC Name: tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-30-carboxylate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-22-yl] acetate
• SMILES: COc1cc2c(cc1O)CCN(C)[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(cc1O)CCN(C)[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/C45H50N4O12S.C40H42N4O10S/c1-20-12-24-13-26-27(16-46)48-28-17-57-42(53)45(25-15-30(55-8)29(51)14-23(25)10-11-47(45)7)18-62-41(33-32(28)40-39(58-19-59-40)21(2)38(33)60-22(3)50)35(48)34(31(24)36(52)37(20)56-9)49(26)43(54)61-44(4,5)6;1-17-9-21-10-23-24(13-41)44-25-14-51-39(48)40(22-12-27(49-5)26(46)11-20(22)7-8-43(40)4)15-55-38(32(44)31(42-23)28(21)33(47)34(17)50-6)30-29(25)37-36(52-16-53-37)18(2)35(30)54-19(3)45/h12,14-15,26-28,34-35,41,51-52H,10-11,13,17-19H2,1-9H3;9,11-12,23-25,31-32,38,42,46-47H,7-8,10,14-16H2,1-6H3/t26-,27-,28-,34+,35?,41+,45+;23-,24-,25-,31+,32?,38+,40+/m00/s1
• InChIKey: HFQQYXNFZNVWQU-VSQMOJFOSA-N
• XLogP: 9.62
• TPSA: 362.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 6
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1641.84
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-30-carboxylate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-22-yl] acetate?

The IUPAC name of tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-30-carboxylate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-22-yl] acetate (CID 158465083) is tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-30-carboxylate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-22-yl] acetate.

What is the SMILES notation for tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-30-carboxylate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-22-yl] acetate?

The canonical SMILES for tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-30-carboxylate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-22-yl] acetate is COc1cc2c(cc1O)CCN(C)[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(cc1O)CCN(C)[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 tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-30-carboxylate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-22-yl] acetate?

The InChIKey is HFQQYXNFZNVWQU-VSQMOJFOSA-N. The full InChI is InChI=1S/C45H50N4O12S.C40H42N4O10S/c1-20-12-24-13-26-27(16-46)48-28-17-57-42(53)45(25-15-30(55-8)29(51)14-23(25)10-11-47(45)7)18-62-41(33-32(28)40-39(58-19-59-40)21(2)38(33)60-22(3)50)35(48)34(31(24)36(52)37(20)56-9)49(26)43(54)61-44(4,5)6;1-17-9-21-10-23-24(13-41)44-25-14-51-39(48)40(22-12-27(49-5)26(46)11-20(22)7-8-43(40)4)15-55-38(32(44)31(42-23)28(21)33(47)34(17)50-6)30-29(25)37-36(52-16-53-37)18(2)35(30)54-19(3)45/h12,14-15,26-28,34-35,41,51-52H,10-11,13,17-19H2,1-9H3;9,11-12,23-25,31-32,38,42,46-47H,7-8,10,14-16H2,1-6H3/t26-,27-,28-,34+,35?,41+,45+;23-,24-,25-,31+,32?,38+,40+/m00/s1.

What are the key properties of tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-30-carboxylate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-22-yl] acetate?

tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-30-carboxylate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-22-yl] acetate has a molecular weight of 1641.84 g/mol, XLogP of 9.62, 6 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-30-carboxylate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-2',7,21-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-dihydroisoquinoline]-22-yl] acetate is sourced from PubChem (CID 158465083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).