[(1R,2R,3R,11S,12R,14R,26R)-6',12-dicyano-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]-22-yl] acetate

About [(1R,2R,3R,11S,12R,14R,26R)-6',12-dicyano-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]-22-yl] acetate

[(1R,2R,3R,11S,12R,14R,26R)-6',12-dicyano-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]-22-yl] acetate (PubChem CID 178024951) has the molecular formula C40H39N5O9S and a molecular weight of 765.84 g/mol. Its IUPAC name is [(1R,2R,3R,11S,12R,14R,26R)-6',12-dicyano-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]-22-yl] acetate.

Molecular Properties

Compound Name	[(1R,2R,3R,11S,12R,14R,26R)-6',12-dicyano-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]-22-yl] acetate
PubChem CID	178024951
Molecular Formula	C40H39N5O9S
Molecular Weight	765.84 g/mol
Exact Mass	765.25
IUPAC Name	[(1R,2R,3R,11S,12R,14R,26R)-6',12-dicyano-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]-22-yl] acetate
SMILES	COc1cc2c(cc1C#N)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4
InChI	InChI=1S/C40H39N5O9S/c1-17-8-21-10-24-25(13-42)45-26-14-51-39(48)40(23-11-27(49-4)22(12-41)9-20(23)6-7-43-40)15-55-38(32(45)31(44-24)28(21)33(47)34(17)50-5)30-29(26)37-36(52-16-53-37)18(2)35(30)54-19(3)46/h8-9,11,24-26,31-32,38,43-44,47H,6-7,10,14-16H2,1-5H3/t24-,25-,26-,31+,32+,38+,40+/m0/s1
InChIKey	SJPMGFWTEJOVSZ-JQLUXTLNSA-N
XLogP	3.81
TPSA	184.63 Å²
H-Bond Donors	3
H-Bond Acceptors	15
Rotatable Bonds	3
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.84
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,11S,12R,14R,26R)-6',12-dicyano-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]-22-yl] acetate?

The IUPAC name of [(1R,2R,3R,11S,12R,14R,26R)-6',12-dicyano-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]-22-yl] acetate (CID 178024951) is [(1R,2R,3R,11S,12R,14R,26R)-6',12-dicyano-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]-22-yl] acetate.

What is the SMILES notation for [(1R,2R,3R,11S,12R,14R,26R)-6',12-dicyano-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]-22-yl] acetate?

The canonical SMILES for [(1R,2R,3R,11S,12R,14R,26R)-6',12-dicyano-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]-22-yl] acetate is COc1cc2c(cc1C#N)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4.

What is the InChIKey of [(1R,2R,3R,11S,12R,14R,26R)-6',12-dicyano-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]-22-yl] acetate?

The InChIKey is SJPMGFWTEJOVSZ-JQLUXTLNSA-N. The full InChI is InChI=1S/C40H39N5O9S/c1-17-8-21-10-24-25(13-42)45-26-14-51-39(48)40(23-11-27(49-4)22(12-41)9-20(23)6-7-43-40)15-55-38(32(45)31(44-24)28(21)33(47)34(17)50-5)30-29(26)37-36(52-16-53-37)18(2)35(30)54-19(3)46/h8-9,11,24-26,31-32,38,43-44,47H,6-7,10,14-16H2,1-5H3/t24-,25-,26-,31+,32+,38+,40+/m0/s1.

What are the key properties of [(1R,2R,3R,11S,12R,14R,26R)-6',12-dicyano-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]-22-yl] acetate?

Where does this data come from?

All data for [(1R,2R,3R,11S,12R,14R,26R)-6',12-dicyano-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]-22-yl] acetate is sourced from PubChem (CID 178024951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).