[(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,12S,14R,26R)-22-acetyloxy-12-hydroxy-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

C111H141N7O25S2 — CID 162189723

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,12S,14R,26R)-22-acetyloxy-12-hydroxy-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)-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,12S,14R,26R)-22-acetyloxy-12-hydroxy-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 162189723) has the molecular formula C111H141N7O25S2 and a molecular weight of 2037.51 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,12S,14R,26R)-22-acetyloxy-12-hydroxy-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,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,12S,14R,26R)-22-acetyloxy-12-hydroxy-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: 162189723
• Molecular Formula: C111H141N7O25S2
• Molecular Weight: 2037.51 g/mol
• Exact Mass: 2035.94
• 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,12S,14R,26R)-22-acetyloxy-12-hydroxy-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)N1C3[C@H]3c4c(cc(C)c(OC)c4OC(=O)CCCCCCC)C[C@@H]([C@@H]1C#N)N3C)OCO5)NCC2.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]1O)N3C)OCO5)NCC2
• InChI: InChI=1S/C56H70N4O12S.C55H71N3O13S/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;1-9-11-13-15-17-19-40(60)70-39-25-33-21-22-56-55(35(33)26-38(39)64-7)28-72-52-44-43(50-49(67-29-68-50)31(4)48(44)69-32(5)59)37(27-66-54(55)63)58-46(52)45-42-34(24-36(53(58)62)57(45)6)23-30(3)47(65-8)51(42)71-41(61)20-18-16-14-12-10-2/h23,25-26,37-39,47-48,54,58H,9-22,24,28-30H2,1-8H3;23,25-26,36-37,45-46,52-53,56,62H,9-22,24,27-29H2,1-8H3/t37-,38-,39-,47+,48?,54+,56+;36-,37-,45+,46?,52+,53-,55+/m00/s1
• InChIKey: ZQDGFMJJKMRLKZ-NSJLAVQYSA-N
• XLogP: 17.64
• TPSA: 365.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 34
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2037.51
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'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,12S,14R,26R)-22-acetyloxy-12-hydroxy-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,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,12S,14R,26R)-22-acetyloxy-12-hydroxy-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 162189723) 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,12S,14R,26R)-22-acetyloxy-12-hydroxy-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,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,12S,14R,26R)-22-acetyloxy-12-hydroxy-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,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,12S,14R,26R)-22-acetyloxy-12-hydroxy-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)N1C3[C@H]3c4c(cc(C)c(OC)c4OC(=O)CCCCCCC)C[C@@H]([C@@H]1C#N)N3C)OCO5)NCC2.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]1O)N3C)OCO5)NCC2.

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,12S,14R,26R)-22-acetyloxy-12-hydroxy-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 ZQDGFMJJKMRLKZ-NSJLAVQYSA-N. The full InChI is InChI=1S/C56H70N4O12S.C55H71N3O13S/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;1-9-11-13-15-17-19-40(60)70-39-25-33-21-22-56-55(35(33)26-38(39)64-7)28-72-52-44-43(50-49(67-29-68-50)31(4)48(44)69-32(5)59)37(27-66-54(55)63)58-46(52)45-42-34(24-36(53(58)62)57(45)6)23-30(3)47(65-8)51(42)71-41(61)20-18-16-14-12-10-2/h23,25-26,37-39,47-48,54,58H,9-22,24,28-30H2,1-8H3;23,25-26,36-37,45-46,52-53,56,62H,9-22,24,27-29H2,1-8H3/t37-,38-,39-,47+,48?,54+,56+;36-,37-,45+,46?,52+,53-,55+/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,12S,14R,26R)-22-acetyloxy-12-hydroxy-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)-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,12S,14R,26R)-22-acetyloxy-12-hydroxy-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 has a molecular weight of 2037.51 g/mol, XLogP of 17.64, 34 rotatable bonds, 3 hydrogen bond donors, and 34 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,12S,14R,26R)-22-acetyloxy-12-hydroxy-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 162189723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).