[(1R,3R,11R,25R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] ethenyl carbonate

C42H41N5O9S — CID 152960589

About [(1R,3R,11R,25R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] ethenyl carbonate

[(1R,3R,11R,25R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] ethenyl carbonate (PubChem CID 152960589) has the molecular formula C42H41N5O9S and a molecular weight of 791.88 g/mol. Its IUPAC name is [(1R,3R,11R,25R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] ethenyl carbonate.

Molecular Properties

• Compound Name: [(1R,3R,11R,25R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] ethenyl carbonate
• PubChem CID: 152960589
• Molecular Formula: C42H41N5O9S
• Molecular Weight: 791.88 g/mol
• Exact Mass: 791.26
• IUPAC Name: [(1R,3R,11R,25R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] ethenyl carbonate
• SMILES: C=COC(=O)Oc1c(C)c2c(c3c1[C@H]1SC[C@]4(NCCc5c4[nH]c4ccccc54)C(=O)OCC3N3C1[C@H]1c4c(cc(C)c(OC)c4O)C[C@]3(C#N)CN1C)OCO2
• InChI: InChI=1S/C42H41N5O9S/c1-6-52-40(50)56-34-21(3)35-36(55-19-54-35)28-26-15-53-39(49)42(38-24(11-12-44-42)23-9-7-8-10-25(23)45-38)18-57-37(29(28)34)31-30-27-22(13-20(2)33(51-5)32(27)48)14-41(16-43,47(26)31)17-46(30)4/h6-10,13,26,30-31,37,44-45,48H,1,11-12,14-15,17-19H2,2-5H3/t26?,30-,31?,37-,41+,42-/m1/s1
• InChIKey: UQMGPKAYZAUKDT-JMUQCHFUSA-N
• XLogP: 5.49
• TPSA: 167.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.88
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11R,25R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] ethenyl carbonate?

The IUPAC name of [(1R,3R,11R,25R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] ethenyl carbonate (CID 152960589) is [(1R,3R,11R,25R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] ethenyl carbonate.

What is the SMILES notation for [(1R,3R,11R,25R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] ethenyl carbonate?

The canonical SMILES for [(1R,3R,11R,25R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] ethenyl carbonate is C=COC(=O)Oc1c(C)c2c(c3c1[C@H]1SC[C@]4(NCCc5c4[nH]c4ccccc54)C(=O)OCC3N3C1[C@H]1c4c(cc(C)c(OC)c4O)C[C@]3(C#N)CN1C)OCO2.

What is the InChIKey of [(1R,3R,11R,25R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] ethenyl carbonate?

The InChIKey is UQMGPKAYZAUKDT-JMUQCHFUSA-N. The full InChI is InChI=1S/C42H41N5O9S/c1-6-52-40(50)56-34-21(3)35-36(55-19-54-35)28-26-15-53-39(49)42(38-24(11-12-44-42)23-9-7-8-10-25(23)45-38)18-57-37(29(28)34)31-30-27-22(13-20(2)33(51-5)32(27)48)14-41(16-43,47(26)31)17-46(30)4/h6-10,13,26,30-31,37,44-45,48H,1,11-12,14-15,17-19H2,2-5H3/t26?,30-,31?,37-,41+,42-/m1/s1.

What are the key properties of [(1R,3R,11R,25R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] ethenyl carbonate?

[(1R,3R,11R,25R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] ethenyl carbonate has a molecular weight of 791.88 g/mol, XLogP of 5.49, 3 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11R,25R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] ethenyl carbonate is sourced from PubChem (CID 152960589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).