[(1R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-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]-22-yl] butanoate

C41H44N4O10S — CID 173496258

About [(1R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-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]-22-yl] butanoate

[(1R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-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]-22-yl] butanoate (PubChem CID 173496258) has the molecular formula C41H44N4O10S and a molecular weight of 784.89 g/mol. Its IUPAC name is [(1R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-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]-22-yl] butanoate.

Molecular Properties

• Compound Name: [(1R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-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]-22-yl] butanoate
• PubChem CID: 173496258
• Molecular Formula: C41H44N4O10S
• Molecular Weight: 784.89 g/mol
• Exact Mass: 784.28
• IUPAC Name: [(1R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-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]-22-yl] butanoate
• SMILES: CCCC(=O)Oc1c(C)c2c(c3c1[C@H]1SC[C@]4(NCCc5cc(O)c(OC)cc54)C(=O)OC[C@@H]3N3C1[C@H]1N[C@@H](Cc4cc(C)c(OC)c(O)c41)[C@@H]3C#N)OCO2
• InChI: InChI=1S/C41H44N4O10S/c1-6-7-28(47)55-36-19(3)37-38(54-17-53-37)30-25-15-52-40(49)41(22-13-27(50-4)26(46)12-20(22)8-9-43-41)16-56-39(31(30)36)33-32-29-21(10-18(2)35(51-5)34(29)48)11-23(44-32)24(14-42)45(25)33/h10,12-13,23-25,32-33,39,43-44,46,48H,6-9,11,15-17H2,1-5H3/t23-,24-,25-,32-,33?,39+,41+/m0/s1
• InChIKey: GXUMBXYQJNGUDQ-LAVVFRKGSA-N
• XLogP: 4.43
• TPSA: 181.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.89
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
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,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-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]-22-yl] butanoate?

The IUPAC name of [(1R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-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]-22-yl] butanoate (CID 173496258) is [(1R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-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]-22-yl] butanoate.

What is the SMILES notation for [(1R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-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]-22-yl] butanoate?

The canonical SMILES for [(1R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-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]-22-yl] butanoate is CCCC(=O)Oc1c(C)c2c(c3c1[C@H]1SC[C@]4(NCCc5cc(O)c(OC)cc54)C(=O)OC[C@@H]3N3C1[C@H]1N[C@@H](Cc4cc(C)c(OC)c(O)c41)[C@@H]3C#N)OCO2.

What is the InChIKey of [(1R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-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]-22-yl] butanoate?

The InChIKey is GXUMBXYQJNGUDQ-LAVVFRKGSA-N. The full InChI is InChI=1S/C41H44N4O10S/c1-6-7-28(47)55-36-19(3)37-38(54-17-53-37)30-25-15-52-40(49)41(22-13-27(50-4)26(46)12-20(22)8-9-43-41)16-56-39(31(30)36)33-32-29-21(10-18(2)35(51-5)34(29)48)11-23(44-32)24(14-42)45(25)33/h10,12-13,23-25,32-33,39,43-44,46,48H,6-9,11,15-17H2,1-5H3/t23-,24-,25-,32-,33?,39+,41+/m0/s1.

What are the key properties of [(1R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-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]-22-yl] butanoate?

[(1R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-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]-22-yl] butanoate has a molecular weight of 784.89 g/mol, XLogP of 4.43, 5 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-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]-22-yl] butanoate is sourced from PubChem (CID 173496258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).