tert-butyl [(1R,3R,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] octanoate;methane;octanoic acid

C109H142N8O25S2 — CID 161319366

About tert-butyl [(1R,3R,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] octanoate;methane;octanoic acid

tert-butyl [(1R,3R,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] octanoate;methane;octanoic acid (PubChem CID 161319366) has the molecular formula C109H142N8O25S2 and a molecular weight of 2028.50 g/mol. Its IUPAC name is tert-butyl [(1R,3R,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] octanoate;methane;octanoic acid.

Molecular Properties

• Compound Name: tert-butyl [(1R,3R,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] octanoate;methane;octanoic acid
• PubChem CID: 161319366
• Molecular Formula: C109H142N8O25S2
• Molecular Weight: 2028.50 g/mol
• Exact Mass: 2026.95
• IUPAC Name: tert-butyl [(1R,3R,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] octanoate;methane;octanoic acid
• SMILES: C.C.C.C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4cc(OC(=O)OC(C)(C)C)c(OC)cc43)C(=O)OC[C@H]1c1c3c(c(C)c(O)c12)OCO3.C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4cc(OC(=O)OC(C)(C)C)c(OC)cc43)C(=O)OC[C@H]1c1c3c(c(C)c(OC(=O)CCCCCCC)c12)OCO3.CCCCCCCC(=O)O
• InChI: InChI=1S/C53H64N4O12S.C45H50N4O11S.C8H16O2.3CH4/c1-10-12-13-14-15-16-38(58)68-46-29(4)47-48(66-27-65-47)40-35-25-64-50(60)53(32-23-36(62-8)37(22-30(32)17-18-55-53)67-51(61)69-52(5,6)7)26-70-49(41(40)46)43-42-39-31(20-28(3)45(63-9)44(39)59)21-33(56(42)19-11-2)34(24-54)57(35)43;1-9-12-48-26-14-24-13-21(2)38(55-8)37(51)31(24)34(48)35-41-33-32(40-39(57-20-58-40)22(3)36(33)50)28(49(35)27(26)17-46)18-56-42(52)45(19-61-41)25-16-29(54-7)30(15-23(25)10-11-47-45)59-43(53)60-44(4,5)6;1-2-3-4-5-6-7-8(9)10;;;/h11,20,22-23,33-35,42-43,49,55,59H,2,10,12-19,21,25-27H2,1,3-9H3;9,13,15-16,26-28,34-35,41,47,50-51H,1,10-12,14,18-20H2,2-8H3;2-7H2,1H3,(H,9,10);3*1H4/t33-,34-,35-,42+,43?,49+,53+;26-,27-,28-,34+,35?,41+,45+;;;;/m00..../s1
• InChIKey: VJXXPEYZRJPKIX-ONCLWLSNSA-N
• XLogP: 18.76
• TPSA: 406.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 23
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2028.50
LogP ≤ 5	18.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1R,3R,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] octanoate;methane;octanoic acid?

The IUPAC name of tert-butyl [(1R,3R,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] octanoate;methane;octanoic acid (CID 161319366) is tert-butyl [(1R,3R,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] octanoate;methane;octanoic acid.

What is the SMILES notation for tert-butyl [(1R,3R,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] octanoate;methane;octanoic acid?

The canonical SMILES for tert-butyl [(1R,3R,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] octanoate;methane;octanoic acid is C.C.C.C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4cc(OC(=O)OC(C)(C)C)c(OC)cc43)C(=O)OC[C@H]1c1c3c(c(C)c(O)c12)OCO3.C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4cc(OC(=O)OC(C)(C)C)c(OC)cc43)C(=O)OC[C@H]1c1c3c(c(C)c(OC(=O)CCCCCCC)c12)OCO3.CCCCCCCC(=O)O.

What is the InChIKey of tert-butyl [(1R,3R,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] octanoate;methane;octanoic acid?

The InChIKey is VJXXPEYZRJPKIX-ONCLWLSNSA-N. The full InChI is InChI=1S/C53H64N4O12S.C45H50N4O11S.C8H16O2.3CH4/c1-10-12-13-14-15-16-38(58)68-46-29(4)47-48(66-27-65-47)40-35-25-64-50(60)53(32-23-36(62-8)37(22-30(32)17-18-55-53)67-51(61)69-52(5,6)7)26-70-49(41(40)46)43-42-39-31(20-28(3)45(63-9)44(39)59)21-33(56(42)19-11-2)34(24-54)57(35)43;1-9-12-48-26-14-24-13-21(2)38(55-8)37(51)31(24)34(48)35-41-33-32(40-39(57-20-58-40)22(3)36(33)50)28(49(35)27(26)17-46)18-56-42(52)45(19-61-41)25-16-29(54-7)30(15-23(25)10-11-47-45)59-43(53)60-44(4,5)6;1-2-3-4-5-6-7-8(9)10;;;/h11,20,22-23,33-35,42-43,49,55,59H,2,10,12-19,21,25-27H2,1,3-9H3;9,13,15-16,26-28,34-35,41,47,50-51H,1,10-12,14,18-20H2,2-8H3;2-7H2,1H3,(H,9,10);3*1H4/t33-,34-,35-,42+,43?,49+,53+;26-,27-,28-,34+,35?,41+,45+;;;;/m00..../s1.

What are the key properties of tert-butyl [(1R,3R,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] octanoate;methane;octanoic acid?

tert-butyl [(1R,3R,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] octanoate;methane;octanoic acid has a molecular weight of 2028.50 g/mol, XLogP of 18.76, 23 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(1R,3R,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] octanoate;methane;octanoic acid is sourced from PubChem (CID 161319366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).