[(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-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] acetate

C40H42N4O9S — CID 173497462

About [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-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] acetate

[(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-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] acetate (PubChem CID 173497462) has the molecular formula C40H42N4O9S and a molecular weight of 754.86 g/mol. Its IUPAC name is [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-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] acetate.

Molecular Properties

• Compound Name: [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-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] acetate
• PubChem CID: 173497462
• Molecular Formula: C40H42N4O9S
• Molecular Weight: 754.86 g/mol
• Exact Mass: 754.27
• IUPAC Name: [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-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] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@H]1C3[C@@H]4SC[C@]5(NCCc6cc(O)c(C)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@@H](C2)N1C
• InChI: InChI=1S/C40H42N4O9S/c1-17-10-23-21(12-27(17)46)7-8-42-40(23)15-54-38-30-29(37-36(51-16-52-37)19(3)35(30)53-20(4)45)26(14-50-39(40)48)44-25(13-41)24-11-22-9-18(2)34(49-6)33(47)28(22)31(32(38)44)43(24)5/h9-10,12,24-26,31-32,38,42,46-47H,7-8,11,14-16H2,1-6H3/t24-,25+,26+,31+,32?,38-,40-/m1/s1
• InChIKey: DAYWWKWUQRYXEE-AQAOOSKZSA-N
• XLogP: 4.29
• TPSA: 163.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.86
LogP ≤ 5	4.29
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': '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-7,7',21,30-tetramethyl-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] acetate?

The IUPAC name of [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-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] acetate (CID 173497462) is [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-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] acetate.

What is the SMILES notation for [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-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] acetate?

The canonical SMILES for [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-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] acetate is COc1c(C)cc2c(c1O)[C@H]1C3[C@@H]4SC[C@]5(NCCc6cc(O)c(C)cc65)C(=O)OC[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-7,7',21,30-tetramethyl-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] acetate?

The InChIKey is DAYWWKWUQRYXEE-AQAOOSKZSA-N. The full InChI is InChI=1S/C40H42N4O9S/c1-17-10-23-21(12-27(17)46)7-8-42-40(23)15-54-38-30-29(37-36(51-16-52-37)19(3)35(30)53-20(4)45)26(14-50-39(40)48)44-25(13-41)24-11-22-9-18(2)34(49-6)33(47)28(22)31(32(38)44)43(24)5/h9-10,12,24-26,31-32,38,42,46-47H,7-8,11,14-16H2,1-6H3/t24-,25+,26+,31+,32?,38-,40-/m1/s1.

What are the key properties of [(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-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] acetate?

[(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-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] acetate has a molecular weight of 754.86 g/mol, XLogP of 4.29, 2 rotatable bonds, 3 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-7,7',21,30-tetramethyl-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] acetate is sourced from PubChem (CID 173497462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).