[(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate

C42H43N5O9S — CID 173479524

About [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate

[(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate (PubChem CID 173479524) has the molecular formula C42H43N5O9S and a molecular weight of 793.90 g/mol. Its IUPAC name is [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
• PubChem CID: 173479524
• Molecular Formula: C42H43N5O9S
• Molecular Weight: 793.90 g/mol
• Exact Mass: 793.28
• IUPAC Name: [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@H]1C3[C@@H]4SC[C@]5(NCCc6c5[nH]c5ccc(O)cc65)C(=O)COC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@@H](C2)N1C
• InChI: InChI=1S/C42H43N5O9S/c1-18-10-21-11-26-27(13-43)47-28-14-53-15-29(50)42(41-23(8-9-44-42)24-12-22(49)6-7-25(24)45-41)16-57-40(34(47)33(46(26)4)30(21)35(51)36(18)52-5)32-31(28)39-38(54-17-55-39)19(2)37(32)56-20(3)48/h6-7,10,12,26-28,33-34,40,44-45,49,51H,8-9,11,14-17H2,1-5H3/t26-,27+,28+,33+,34?,40-,42+/m1/s1
• InChIKey: WJLDCPOUYIOSHV-SCOCJNNLSA-N
• XLogP: 4.50
• TPSA: 178.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.90
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

The IUPAC name of [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate (CID 173479524) is [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate.

What is the SMILES notation for [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

The canonical SMILES for [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate is COc1c(C)cc2c(c1O)[C@H]1C3[C@@H]4SC[C@]5(NCCc6c5[nH]c5ccc(O)cc65)C(=O)COC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@@H](C2)N1C.

What is the InChIKey of [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

The InChIKey is WJLDCPOUYIOSHV-SCOCJNNLSA-N. The full InChI is InChI=1S/C42H43N5O9S/c1-18-10-21-11-26-27(13-43)47-28-14-53-15-29(50)42(41-23(8-9-44-42)24-12-22(49)6-7-25(24)45-41)16-57-40(34(47)33(46(26)4)30(21)35(51)36(18)52-5)32-31(28)39-38(54-17-55-39)19(2)37(32)56-20(3)48/h6-7,10,12,26-28,33-34,40,44-45,49,51H,8-9,11,14-17H2,1-5H3/t26-,27+,28+,33+,34?,40-,42+/m1/s1.

What are the key properties of [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

[(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate has a molecular weight of 793.90 g/mol, XLogP of 4.50, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate is sourced from PubChem (CID 173479524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).