tert-butyl (1R,3S,11S,12R,14R,26R)-6',22-diacetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-30-carboxylate

C46H50N4O13S — CID 89041993

About tert-butyl (1R,3S,11S,12R,14R,26R)-6',22-diacetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-30-carboxylate

tert-butyl (1R,3S,11S,12R,14R,26R)-6',22-diacetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-30-carboxylate (PubChem CID 89041993) has the molecular formula C46H50N4O13S and a molecular weight of 898.99 g/mol. Its IUPAC name is tert-butyl (1R,3S,11S,12R,14R,26R)-6',22-diacetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-30-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,11S,12R,14R,26R)-6',22-diacetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-30-carboxylate
• PubChem CID: 89041993
• Molecular Formula: C46H50N4O13S
• Molecular Weight: 898.99 g/mol
• Exact Mass: 898.31
• IUPAC Name: tert-butyl (1R,3S,11S,12R,14R,26R)-6',22-diacetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-30-carboxylate
• SMILES: COc1cc2c(cc1OC(C)=O)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(=O)OC(C)(C)C)OCO4
• InChI: InChI=1S/C46H50N4O13S/c1-20-12-25-13-27-28(16-47)49-29-17-58-43(54)46(26-15-30(56-8)31(61-22(3)51)14-24(26)10-11-48-46)18-64-42(34-33(29)41-40(59-19-60-41)21(2)39(34)62-23(4)52)36(49)35(32(25)37(53)38(20)57-9)50(27)44(55)63-45(5,6)7/h12,14-15,27-29,35-36,42,48,53H,10-11,13,17-19H2,1-9H3/t27-,28-,29-,35-,36?,42+,46+/m0/s1
• InChIKey: WNIARARHHFHJMM-UKIAQGJBSA-N
• XLogP: 5.51
• TPSA: 204.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.99
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 tert-butyl (1R,3S,11S,12R,14R,26R)-6',22-diacetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-30-carboxylate?

The IUPAC name of tert-butyl (1R,3S,11S,12R,14R,26R)-6',22-diacetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-30-carboxylate (CID 89041993) is tert-butyl (1R,3S,11S,12R,14R,26R)-6',22-diacetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-30-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,11S,12R,14R,26R)-6',22-diacetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-30-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,11S,12R,14R,26R)-6',22-diacetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-30-carboxylate is COc1cc2c(cc1OC(C)=O)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(=O)OC(C)(C)C)OCO4.

What is the InChIKey of tert-butyl (1R,3S,11S,12R,14R,26R)-6',22-diacetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-30-carboxylate?

The InChIKey is WNIARARHHFHJMM-UKIAQGJBSA-N. The full InChI is InChI=1S/C46H50N4O13S/c1-20-12-25-13-27-28(16-47)49-29-17-58-43(54)46(26-15-30(56-8)31(61-22(3)51)14-24(26)10-11-48-46)18-64-42(34-33(29)41-40(59-19-60-41)21(2)39(34)62-23(4)52)36(49)35(32(25)37(53)38(20)57-9)50(27)44(55)63-45(5,6)7/h12,14-15,27-29,35-36,42,48,53H,10-11,13,17-19H2,1-9H3/t27-,28-,29-,35-,36?,42+,46+/m0/s1.

What are the key properties of tert-butyl (1R,3S,11S,12R,14R,26R)-6',22-diacetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-30-carboxylate?

tert-butyl (1R,3S,11S,12R,14R,26R)-6',22-diacetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-30-carboxylate has a molecular weight of 898.99 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,11S,12R,14R,26R)-6',22-diacetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-30-carboxylate is sourced from PubChem (CID 89041993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).