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

C47H48N4O10S — CID 58641634

About [(1R,3S,11R,12R,14S,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-phenylmethoxyspiro[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,3S,11R,12R,14S,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-phenylmethoxyspiro[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 58641634) has the molecular formula C47H48N4O10S and a molecular weight of 860.99 g/mol. Its IUPAC name is [(1R,3S,11R,12R,14S,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-phenylmethoxyspiro[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,3S,11R,12R,14S,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-phenylmethoxyspiro[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: 58641634
• Molecular Formula: C47H48N4O10S
• Molecular Weight: 860.99 g/mol
• Exact Mass: 860.31
• IUPAC Name: [(1R,3S,11R,12R,14S,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-phenylmethoxyspiro[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(cc1OCc1ccccc1)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)c3O)C[C@H]([C@@H]1C#N)N2C)OCO4
• InChI: InChI=1S/C47H48N4O10S/c1-23-14-28-15-30-31(18-48)51-32-20-58-46(54)47(29-17-33(55-5)34(16-27(29)12-13-49-47)57-19-26-10-8-7-9-11-26)21-62-45(39(51)38(50(30)4)35(28)40(53)41(23)56-6)37-36(32)44-43(59-22-60-44)24(2)42(37)61-25(3)52/h7-11,14,16-17,30-32,38-39,45,49,53H,12-13,15,19-22H2,1-6H3/t30-,31+,32-,38+,39?,45-,47-/m1/s1
• InChIKey: XPHZWWNAKWEUJZ-KVCPHURISA-N
• XLogP: 5.86
• TPSA: 161.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.99
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,11R,12R,14S,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-phenylmethoxyspiro[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,3S,11R,12R,14S,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-phenylmethoxyspiro[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 58641634) is [(1R,3S,11R,12R,14S,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-phenylmethoxyspiro[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,3S,11R,12R,14S,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-phenylmethoxyspiro[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,3S,11R,12R,14S,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-phenylmethoxyspiro[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(cc1OCc1ccccc1)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)c3O)C[C@H]([C@@H]1C#N)N2C)OCO4.

What is the InChIKey of [(1R,3S,11R,12R,14S,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-phenylmethoxyspiro[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 XPHZWWNAKWEUJZ-KVCPHURISA-N. The full InChI is InChI=1S/C47H48N4O10S/c1-23-14-28-15-30-31(18-48)51-32-20-58-46(54)47(29-17-33(55-5)34(16-27(29)12-13-49-47)57-19-26-10-8-7-9-11-26)21-62-45(39(51)38(50(30)4)35(28)40(53)41(23)56-6)37-36(32)44-43(59-22-60-44)24(2)42(37)61-25(3)52/h7-11,14,16-17,30-32,38-39,45,49,53H,12-13,15,19-22H2,1-6H3/t30-,31+,32-,38+,39?,45-,47-/m1/s1.

What are the key properties of [(1R,3S,11R,12R,14S,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-phenylmethoxyspiro[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,3S,11R,12R,14S,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-phenylmethoxyspiro[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 860.99 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,11R,12R,14S,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-phenylmethoxyspiro[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 58641634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).