[(1R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-5-octanoyloxy-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]-6'-yl] octanoate

About [(1R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-5-octanoyloxy-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]-6'-yl] octanoate

[(1R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-5-octanoyloxy-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]-6'-yl] octanoate (PubChem CID 91611678) has the molecular formula C56H70N4O12S and a molecular weight of 1023.26 g/mol. Its IUPAC name is [(1R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-5-octanoyloxy-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]-6'-yl] octanoate.

Molecular Properties

Compound Name	[(1R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-5-octanoyloxy-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]-6'-yl] octanoate
PubChem CID	91611678
Molecular Formula	C56H70N4O12S
Molecular Weight	1023.26 g/mol
Exact Mass	1022.47
IUPAC Name	[(1R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-5-octanoyloxy-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]-6'-yl] octanoate
SMILES	CCCCCCCC(=O)Oc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC1=O)N1C3C3c4c(cc(C)c(OC)c4OC(=O)CCCCCCC)C[C@@H]([C@@H]1C#N)N3C)OCO5)NCC2
InChI	InChI=1S/C56H70N4O12S/c1-9-11-13-15-17-19-42(62)71-41-25-34-21-22-58-56(36(34)26-40(41)65-7)29-73-54-46-45(52-51(68-30-69-52)32(4)50(46)70-33(5)61)39(28-67-55(56)64)60-38(27-57)37-24-35-23-31(3)49(66-8)53(44(35)47(48(54)60)59(37)6)72-43(63)20-18-16-14-12-10-2/h23,25-26,37-39,47-48,54,58H,9-22,24,28-30H2,1-8H3/t37-,38-,39-,47?,48?,54+,56+/m0/s1
InChIKey	IJPUZGBOCMKSJR-NKYQZTJVSA-N
XLogP	9.11
TPSA	184.42 Å²
H-Bond Donors	1
H-Bond Acceptors	17
Rotatable Bonds	17
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.26
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-5-octanoyloxy-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]-6'-yl] octanoate?

The IUPAC name of [(1R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-5-octanoyloxy-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]-6'-yl] octanoate (CID 91611678) is [(1R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-5-octanoyloxy-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]-6'-yl] octanoate.

What is the SMILES notation for [(1R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-5-octanoyloxy-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]-6'-yl] octanoate?

The canonical SMILES for [(1R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-5-octanoyloxy-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]-6'-yl] octanoate is CCCCCCCC(=O)Oc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC1=O)N1C3C3c4c(cc(C)c(OC)c4OC(=O)CCCCCCC)C[C@@H]([C@@H]1C#N)N3C)OCO5)NCC2.

What is the InChIKey of [(1R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-5-octanoyloxy-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]-6'-yl] octanoate?

The InChIKey is IJPUZGBOCMKSJR-NKYQZTJVSA-N. The full InChI is InChI=1S/C56H70N4O12S/c1-9-11-13-15-17-19-42(62)71-41-25-34-21-22-58-56(36(34)26-40(41)65-7)29-73-54-46-45(52-51(68-30-69-52)32(4)50(46)70-33(5)61)39(28-67-55(56)64)60-38(27-57)37-24-35-23-31(3)49(66-8)53(44(35)47(48(54)60)59(37)6)72-43(63)20-18-16-14-12-10-2/h23,25-26,37-39,47-48,54,58H,9-22,24,28-30H2,1-8H3/t37-,38-,39-,47?,48?,54+,56+/m0/s1.

What are the key properties of [(1R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-5-octanoyloxy-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]-6'-yl] octanoate?

Where does this data come from?

All data for [(1R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-5-octanoyloxy-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]-6'-yl] octanoate is sourced from PubChem (CID 91611678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).