[(1R,3R,11R,12R,14S,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

C56H54N4O14S — CID 59384137

About [(1R,3R,11R,12R,14S,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,11R,12R,14S,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 (PubChem CID 59384137) has the molecular formula C56H54N4O14S and a molecular weight of 1039.13 g/mol. Its IUPAC name is [(1R,3R,11R,12R,14S,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.

Molecular Properties

• Compound Name: [(1R,3R,11R,12R,14S,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
• PubChem CID: 59384137
• Molecular Formula: C56H54N4O14S
• Molecular Weight: 1039.13 g/mol
• Exact Mass: 1038.34
• IUPAC Name: [(1R,3R,11R,12R,14S,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
• 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
• InChI: InChI=1S/C56H54N4O14S/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/h7-16,19,21-22,37-39,45-46,52,58H,17-18,20,24-28H2,1-6H3/t37-,38+,39-,45-,46?,52-,56-/m1/s1
• InChIKey: HEOYOMVIHOKTSL-GQDFMPGDSA-N
• XLogP: 8.01
• TPSA: 202.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.13
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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,11R,12R,14S,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?

The IUPAC name of [(1R,3R,11R,12R,14S,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 (CID 59384137) is [(1R,3R,11R,12R,14S,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.

What is the SMILES notation for [(1R,3R,11R,12R,14S,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?

The canonical SMILES for [(1R,3R,11R,12R,14S,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 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.

What is the InChIKey of [(1R,3R,11R,12R,14S,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?

The InChIKey is HEOYOMVIHOKTSL-GQDFMPGDSA-N. The full InChI is InChI=1S/C56H54N4O14S/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/h7-16,19,21-22,37-39,45-46,52,58H,17-18,20,24-28H2,1-6H3/t37-,38+,39-,45-,46?,52-,56-/m1/s1.

What are the key properties of [(1R,3R,11R,12R,14S,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,11R,12R,14S,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 has a molecular weight of 1039.13 g/mol, XLogP of 8.01, 9 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11R,12R,14S,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 is sourced from PubChem (CID 59384137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).