[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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)-12-cyano-6,7'-dimethoxy-7,21-dimethyl-5,6'-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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

C141H156N12O36S3 — CID 158726502

About [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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)-12-cyano-6,7'-dimethoxy-7,21-dimethyl-5,6'-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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)-12-cyano-6,7'-dimethoxy-7,21-dimethyl-5,6'-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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 (PubChem CID 158726502) has the molecular formula C141H156N12O36S3 and a molecular weight of 2691.05 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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)-12-cyano-6,7'-dimethoxy-7,21-dimethyl-5,6'-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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.

Molecular Properties

• Compound Name: [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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)-12-cyano-6,7'-dimethoxy-7,21-dimethyl-5,6'-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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
• PubChem CID: 158726502
• Molecular Formula: C141H156N12O36S3
• Molecular Weight: 2691.05 g/mol
• Exact Mass: 2688.99
• IUPAC Name: [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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)-12-cyano-6,7'-dimethoxy-7,21-dimethyl-5,6'-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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
• SMILES: C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4cc(O)c(OC)cc43)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3.C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4cc(OC(=O)OC(C)(C)C)c(OC)cc43)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3.C=CCN1[C@@H]2c3c(cc(C)c(OC)c3OC(=O)OC(C)(C)C)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4cc(OC(=O)OC(C)(C)C)c(OC)cc43)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3
• InChI: InChI=1S/C52H60N4O14S.C47H52N4O12S.C42H44N4O10S/c1-13-16-55-31-18-29-17-25(2)41(62-12)45(68-49(60)70-51(8,9)10)36(29)39(55)40-46-38-37(44-43(64-24-65-44)26(3)42(38)66-27(4)57)33(56(40)32(31)21-53)22-63-47(58)52(23-71-46)30-20-34(61-11)35(19-28(30)14-15-54-52)67-48(59)69-50(5,6)7;1-10-13-50-28-15-26-14-22(2)39(57-9)38(53)33(26)36(50)37-43-35-34(42-41(59-21-60-42)23(3)40(35)61-24(4)52)30(51(37)29(28)18-48)19-58-44(54)47(20-64-43)27-17-31(56-8)32(16-25(27)11-12-49-47)62-45(55)63-46(5,6)7;1-7-10-45-25-12-23-11-19(2)36(52-6)35(49)30(23)33(45)34-40-32-31(39-38(54-18-55-39)20(3)37(32)56-21(4)47)27(46(34)26(25)15-43)16-53-41(50)42(17-57-40)24-14-29(51-5)28(48)13-22(24)8-9-44-42/h13,17,19-20,31-33,39-40,46,54H,1,14-16,18,22-24H2,2-12H3;10,14,16-17,28-30,36-37,43,49,53H,1,11-13,15,19-21H2,2-9H3;7,11,13-14,25-27,33-34,40,44,48-49H,1,8-10,12,16-18H2,2-6H3/t31-,32-,33-,39+,40?,46+,52+;28-,29-,30-,36+,37?,43+,47+;25-,26-,27-,33+,34?,40+,42+/m000/s1
• InChIKey: IKOIWTCGXFVWTL-YFOYNKPOSA-N
• XLogP: 18.45
• TPSA: 562.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 51
• Rotatable Bonds: 18
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2691.05
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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)-12-cyano-6,7'-dimethoxy-7,21-dimethyl-5,6'-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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?

The IUPAC name of [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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)-12-cyano-6,7'-dimethoxy-7,21-dimethyl-5,6'-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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 (CID 158726502) is [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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)-12-cyano-6,7'-dimethoxy-7,21-dimethyl-5,6'-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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.

What is the SMILES notation for [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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)-12-cyano-6,7'-dimethoxy-7,21-dimethyl-5,6'-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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?

The canonical SMILES for [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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)-12-cyano-6,7'-dimethoxy-7,21-dimethyl-5,6'-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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 is C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4cc(O)c(OC)cc43)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3.C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4cc(OC(=O)OC(C)(C)C)c(OC)cc43)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3.C=CCN1[C@@H]2c3c(cc(C)c(OC)c3OC(=O)OC(C)(C)C)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4cc(OC(=O)OC(C)(C)C)c(OC)cc43)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3.

What is the InChIKey of [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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)-12-cyano-6,7'-dimethoxy-7,21-dimethyl-5,6'-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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?

The InChIKey is IKOIWTCGXFVWTL-YFOYNKPOSA-N. The full InChI is InChI=1S/C52H60N4O14S.C47H52N4O12S.C42H44N4O10S/c1-13-16-55-31-18-29-17-25(2)41(62-12)45(68-49(60)70-51(8,9)10)36(29)39(55)40-46-38-37(44-43(64-24-65-44)26(3)42(38)66-27(4)57)33(56(40)32(31)21-53)22-63-47(58)52(23-71-46)30-20-34(61-11)35(19-28(30)14-15-54-52)67-48(59)69-50(5,6)7;1-10-13-50-28-15-26-14-22(2)39(57-9)38(53)33(26)36(50)37-43-35-34(42-41(59-21-60-42)23(3)40(35)61-24(4)52)30(51(37)29(28)18-48)19-58-44(54)47(20-64-43)27-17-31(56-8)32(16-25(27)11-12-49-47)62-45(55)63-46(5,6)7;1-7-10-45-25-12-23-11-19(2)36(52-6)35(49)30(23)33(45)34-40-32-31(39-38(54-18-55-39)20(3)37(32)56-21(4)47)27(46(34)26(25)15-43)16-53-41(50)42(17-57-40)24-14-29(51-5)28(48)13-22(24)8-9-44-42/h13,17,19-20,31-33,39-40,46,54H,1,14-16,18,22-24H2,2-12H3;10,14,16-17,28-30,36-37,43,49,53H,1,11-13,15,19-21H2,2-9H3;7,11,13-14,25-27,33-34,40,44,48-49H,1,8-10,12,16-18H2,2-6H3/t31-,32-,33-,39+,40?,46+,52+;28-,29-,30-,36+,37?,43+,47+;25-,26-,27-,33+,34?,40+,42+/m000/s1.

What are the key properties of [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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)-12-cyano-6,7'-dimethoxy-7,21-dimethyl-5,6'-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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)-12-cyano-6,7'-dimethoxy-7,21-dimethyl-5,6'-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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 has a molecular weight of 2691.05 g/mol, XLogP of 18.45, 18 rotatable bonds, 6 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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)-12-cyano-6,7'-dimethoxy-7,21-dimethyl-5,6'-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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 is sourced from PubChem (CID 158726502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).