[(1R,3R,11S,12R,14S,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-5,8,27-trioxospiro[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),6,15,20,22-pentaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate

About [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-5,8,27-trioxospiro[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),6,15,20,22-pentaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate

[(1R,3R,11S,12R,14S,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-5,8,27-trioxospiro[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),6,15,20,22-pentaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate (PubChem CID 22610538) has the molecular formula C40H40N4O11S and a molecular weight of 784.84 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-5,8,27-trioxospiro[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),6,15,20,22-pentaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate.

Molecular Properties

Compound Name	[(1R,3R,11S,12R,14S,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-5,8,27-trioxospiro[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),6,15,20,22-pentaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
PubChem CID	22610538
Molecular Formula	C40H40N4O11S
Molecular Weight	784.84 g/mol
Exact Mass	784.24
IUPAC Name	[(1R,3R,11S,12R,14S,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-5,8,27-trioxospiro[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),6,15,20,22-pentaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
SMILES	COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1C3[C@@H]4SC[C@]5(NCCc6cc(O)c(OC)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/C40H40N4O11S/c1-16-32(47)20-10-22-23(12-41)44-24-13-52-39(49)40(21-11-26(50-5)25(46)9-19(21)7-8-42-40)14-56-38(31(44)30(43(22)4)27(20)33(48)35(16)51-6)29-28(24)37-36(53-15-54-37)17(2)34(29)55-18(3)45/h9,11,22-24,30-31,38,42,46H,7-8,10,13-15H2,1-6H3/t22-,23-,24+,30+,31?,38+,40+/m0/s1
InChIKey	LPFRIGJUMYJJES-QBPKGDPLSA-N
XLogP	2.81
TPSA	186.19 Å²
H-Bond Donors	2
H-Bond Acceptors	16
Rotatable Bonds	3
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.84
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-5,8,27-trioxospiro[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),6,15,20,22-pentaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate?

The IUPAC name of [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-5,8,27-trioxospiro[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),6,15,20,22-pentaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate (CID 22610538) is [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-5,8,27-trioxospiro[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),6,15,20,22-pentaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate.

What is the SMILES notation for [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-5,8,27-trioxospiro[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),6,15,20,22-pentaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate?

The canonical SMILES for [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-5,8,27-trioxospiro[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),6,15,20,22-pentaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate is COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1C3[C@@H]4SC[C@]5(NCCc6cc(O)c(OC)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,3R,11S,12R,14S,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-5,8,27-trioxospiro[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),6,15,20,22-pentaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate?

The InChIKey is LPFRIGJUMYJJES-QBPKGDPLSA-N. The full InChI is InChI=1S/C40H40N4O11S/c1-16-32(47)20-10-22-23(12-41)44-24-13-52-39(49)40(21-11-26(50-5)25(46)9-19(21)7-8-42-40)14-56-38(31(44)30(43(22)4)27(20)33(48)35(16)51-6)29-28(24)37-36(53-15-54-37)17(2)34(29)55-18(3)45/h9,11,22-24,30-31,38,42,46H,7-8,10,13-15H2,1-6H3/t22-,23-,24+,30+,31?,38+,40+/m0/s1.

What are the key properties of [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-5,8,27-trioxospiro[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),6,15,20,22-pentaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate?

Where does this data come from?

All data for [(1R,3R,11S,12R,14S,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-5,8,27-trioxospiro[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),6,15,20,22-pentaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate is sourced from PubChem (CID 22610538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).