[(1R,3R,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,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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;octanoic acid

C104H128N8O24S2 — CID 161183041

About [(1R,3R,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,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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;octanoic acid

[(1R,3R,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,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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;octanoic acid (PubChem CID 161183041) has the molecular formula C104H128N8O24S2 and a molecular weight of 1938.33 g/mol. Its IUPAC name is [(1R,3R,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,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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;octanoic acid.

Molecular Properties

• Compound Name: [(1R,3R,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,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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;octanoic acid
• PubChem CID: 161183041
• Molecular Formula: C104H128N8O24S2
• Molecular Weight: 1938.33 g/mol
• Exact Mass: 1936.85
• IUPAC Name: [(1R,3R,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,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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;octanoic acid
• SMILES: CCCCCCCC(=O)O.CCCCCCCC(=O)Oc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC1=O)N1C3[C@H]3c4c(cc(C)c(OC)c4OC(=O)CCCCCCC)C[C@@H]([C@@H]1C#N)N3C)OCO5)NCC2.COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4
• InChI: InChI=1S/C56H70N4O12S.C40H42N4O10S.C8H16O2/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;1-17-9-21-10-23-24(13-41)44-25-14-51-39(48)40(22-12-27(49-5)26(46)11-20(22)7-8-42-40)15-55-38(32(44)31(43(23)4)28(21)33(47)34(17)50-6)30-29(25)37-36(52-16-53-37)18(2)35(30)54-19(3)45;1-2-3-4-5-6-7-8(9)10/h23,25-26,37-39,47-48,54,58H,9-22,24,28-30H2,1-8H3;9,11-12,23-25,31-32,38,42,46-47H,7-8,10,14-16H2,1-6H3;2-7H2,1H3,(H,9,10)/t37-,38-,39-,47+,48?,54+,56+;23-,24-,25-,31+,32?,38+,40+;/m00./s1
• InChIKey: USSMHWIWFWXWTB-WWCNXFAOSA-N
• XLogP: 15.53
• TPSA: 394.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1938.33
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,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,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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;octanoic acid?

The IUPAC name of [(1R,3R,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,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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;octanoic acid (CID 161183041) is [(1R,3R,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,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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;octanoic acid.

What is the SMILES notation for [(1R,3R,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,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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;octanoic acid?

The canonical SMILES for [(1R,3R,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,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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;octanoic acid is CCCCCCCC(=O)O.CCCCCCCC(=O)Oc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC1=O)N1C3[C@H]3c4c(cc(C)c(OC)c4OC(=O)CCCCCCC)C[C@@H]([C@@H]1C#N)N3C)OCO5)NCC2.COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4.

What is the InChIKey of [(1R,3R,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,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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;octanoic acid?

The InChIKey is USSMHWIWFWXWTB-WWCNXFAOSA-N. The full InChI is InChI=1S/C56H70N4O12S.C40H42N4O10S.C8H16O2/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;1-17-9-21-10-23-24(13-41)44-25-14-51-39(48)40(22-12-27(49-5)26(46)11-20(22)7-8-42-40)15-55-38(32(44)31(43(23)4)28(21)33(47)34(17)50-6)30-29(25)37-36(52-16-53-37)18(2)35(30)54-19(3)45;1-2-3-4-5-6-7-8(9)10/h23,25-26,37-39,47-48,54,58H,9-22,24,28-30H2,1-8H3;9,11-12,23-25,31-32,38,42,46-47H,7-8,10,14-16H2,1-6H3;2-7H2,1H3,(H,9,10)/t37-,38-,39-,47+,48?,54+,56+;23-,24-,25-,31+,32?,38+,40+;/m00./s1.

What are the key properties of [(1R,3R,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,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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;octanoic acid?

[(1R,3R,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,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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;octanoic acid has a molecular weight of 1938.33 g/mol, XLogP of 15.53, 26 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,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,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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;octanoic acid is sourced from PubChem (CID 161183041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).