[(1R,3R,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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

C111H109N7O29S2 — CID 159771104

About [(1R,3R,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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 159771104) has the molecular formula C111H109N7O29S2 and a molecular weight of 2069.25 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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: 159771104
• Molecular Formula: C111H109N7O29S2
• Molecular Weight: 2069.25 g/mol
• Exact Mass: 2067.67
• IUPAC Name: [(1R,3R,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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: COc1cc2c(cc1OC(=O)OCc1ccccc1)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(=O)OCc3ccccc3)C[C@@H]([C@@H]1C#N)N2C)OCO4.COc1cc2c(cc1OC(=O)OCc1ccccc1)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(=O)OCc3ccccc3)C[C@@H]([C@@H]1O)N2C)OCO4
• InChI: InChI=1S/C56H54N4O14S.C55H55N3O15S/c1-29-19-35-20-37-38(23-57)60-39-26-67-53(62)56(36-22-40(65-5)41(21-34(36)17-18-58-56)73-54(63)68-24-32-13-9-7-10-14-32)27-75-52(44-43(39)50-49(70-28-71-50)30(2)48(44)72-31(3)61)46(60)45(59(37)4)42(35)51(47(29)66-6)74-55(64)69-25-33-15-11-8-12-16-33;1-28-19-34-20-36-51(60)58-37-25-66-52(61)55(35-22-38(64-5)39(21-33(35)17-18-56-55)72-53(62)67-23-31-13-9-7-10-14-31)26-74-50(42-41(37)48-47(69-27-70-48)29(2)46(42)71-30(3)59)44(58)43(57(36)4)40(34)49(45(28)65-6)73-54(63)68-24-32-15-11-8-12-16-32/h7-16,19,21-22,37-39,45-46,52,58H,17-18,20,24-28H2,1-6H3;7-16,19,21-22,36-37,43-44,50-51,56,60H,17-18,20,23-27H2,1-6H3/t37-,38-,39-,45+,46?,52+,56+;36-,37-,43+,44?,50+,51-,55+/m00/s1
• InChIKey: NGCVUXBFHCACKP-WQFVSOEYSA-N
• XLogP: 15.44
• TPSA: 402.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 38
• Rotatable Bonds: 18
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2069.25
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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 159771104) is [(1R,3R,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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 COc1cc2c(cc1OC(=O)OCc1ccccc1)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(=O)OCc3ccccc3)C[C@@H]([C@@H]1C#N)N2C)OCO4.COc1cc2c(cc1OC(=O)OCc1ccccc1)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(=O)OCc3ccccc3)C[C@@H]([C@@H]1O)N2C)OCO4.

What is the InChIKey of [(1R,3R,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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 NGCVUXBFHCACKP-WQFVSOEYSA-N. The full InChI is InChI=1S/C56H54N4O14S.C55H55N3O15S/c1-29-19-35-20-37-38(23-57)60-39-26-67-53(62)56(36-22-40(65-5)41(21-34(36)17-18-58-56)73-54(63)68-24-32-13-9-7-10-14-32)27-75-52(44-43(39)50-49(70-28-71-50)30(2)48(44)72-31(3)61)46(60)45(59(37)4)42(35)51(47(29)66-6)74-55(64)69-25-33-15-11-8-12-16-33;1-28-19-34-20-36-51(60)58-37-25-66-52(61)55(35-22-38(64-5)39(21-33(35)17-18-56-55)72-53(62)67-23-31-13-9-7-10-14-31)26-74-50(42-41(37)48-47(69-27-70-48)29(2)46(42)71-30(3)59)44(58)43(57(36)4)40(34)49(45(28)65-6)73-54(63)68-24-32-15-11-8-12-16-32/h7-16,19,21-22,37-39,45-46,52,58H,17-18,20,24-28H2,1-6H3;7-16,19,21-22,36-37,43-44,50-51,56,60H,17-18,20,23-27H2,1-6H3/t37-,38-,39-,45+,46?,52+,56+;36-,37-,43+,44?,50+,51-,55+/m00/s1.

What are the key properties of [(1R,3R,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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 2069.25 g/mol, XLogP of 15.44, 18 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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 159771104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).