(1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-prop-2-enoxyspiro[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]-12-carbonitrile;methane;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-prop-2-enoxyspiro[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]-27-one

C83H97N7O19S2 — CID 158849203

About (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-prop-2-enoxyspiro[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]-12-carbonitrile;methane;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-prop-2-enoxyspiro[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]-27-one

(1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-prop-2-enoxyspiro[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]-12-carbonitrile;methane;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-prop-2-enoxyspiro[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]-27-one (PubChem CID 158849203) has the molecular formula C83H97N7O19S2 and a molecular weight of 1560.85 g/mol. Its IUPAC name is (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-prop-2-enoxyspiro[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]-12-carbonitrile;methane;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-prop-2-enoxyspiro[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]-27-one.

Molecular Properties

• Compound Name: (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-prop-2-enoxyspiro[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]-12-carbonitrile;methane;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-prop-2-enoxyspiro[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]-27-one
• PubChem CID: 158849203
• Molecular Formula: C83H97N7O19S2
• Molecular Weight: 1560.85 g/mol
• Exact Mass: 1559.63
• IUPAC Name: (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-prop-2-enoxyspiro[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]-12-carbonitrile;methane;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-prop-2-enoxyspiro[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]-27-one
• SMILES: C.C.C=CCOc1c(C)c2c(c3c1[C@H]1SC[C@]4(NCCc5cc(O)c(OC)cc54)C(=O)OC[C@@H]3N3C1[C@H]1c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]3C#N)N1C)OCO2.C=CCOc1c(C)c2c(c3c1[C@H]1SC[C@]4(NCCc5cc(O)c(OC)cc54)C(=O)OC[C@@H]3N3C1[C@H]1c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]3O)N1C)OCO2
• InChI: InChI=1S/C41H44N4O9S.C40H45N3O10S.2CH4/c1-7-10-51-36-20(3)37-38(54-18-53-37)30-26-16-52-40(48)41(23-14-28(49-5)27(46)13-21(23)8-9-43-41)17-55-39(31(30)36)33-32-29-22(11-19(2)35(50-6)34(29)47)12-24(44(32)4)25(15-42)45(26)33;1-7-10-50-34-19(3)35-36(53-17-52-35)28-24-15-51-39(47)40(22-14-26(48-5)25(44)13-20(22)8-9-41-40)16-54-37(29(28)34)31-30-27-21(11-18(2)33(49-6)32(27)45)12-23(42(30)4)38(46)43(24)31;;/h7,11,13-14,24-26,32-33,39,43,46-47H,1,8-10,12,16-18H2,2-6H3;7,11,13-14,23-24,30-31,37-38,41,44-46H,1,8-10,12,15-17H2,2-6H3;2*1H4/t24-,25-,26-,32+,33?,39+,41+;23-,24-,30+,31?,37+,38-,40+;;/m00../s1
• InChIKey: IZFPKPCATIRPPP-JYHXTMDPSA-N
• XLogP: 9.95
• TPSA: 306.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 10
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1560.85
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-prop-2-enoxyspiro[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]-12-carbonitrile;methane;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-prop-2-enoxyspiro[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]-27-one?

The IUPAC name of (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-prop-2-enoxyspiro[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]-12-carbonitrile;methane;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-prop-2-enoxyspiro[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]-27-one (CID 158849203) is (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-prop-2-enoxyspiro[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]-12-carbonitrile;methane;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-prop-2-enoxyspiro[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]-27-one.

What is the SMILES notation for (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-prop-2-enoxyspiro[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]-12-carbonitrile;methane;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-prop-2-enoxyspiro[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]-27-one?

The canonical SMILES for (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-prop-2-enoxyspiro[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]-12-carbonitrile;methane;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-prop-2-enoxyspiro[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]-27-one is C.C.C=CCOc1c(C)c2c(c3c1[C@H]1SC[C@]4(NCCc5cc(O)c(OC)cc54)C(=O)OC[C@@H]3N3C1[C@H]1c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]3C#N)N1C)OCO2.C=CCOc1c(C)c2c(c3c1[C@H]1SC[C@]4(NCCc5cc(O)c(OC)cc54)C(=O)OC[C@@H]3N3C1[C@H]1c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]3O)N1C)OCO2.

What is the InChIKey of (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-prop-2-enoxyspiro[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]-12-carbonitrile;methane;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-prop-2-enoxyspiro[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]-27-one?

The InChIKey is IZFPKPCATIRPPP-JYHXTMDPSA-N. The full InChI is InChI=1S/C41H44N4O9S.C40H45N3O10S.2CH4/c1-7-10-51-36-20(3)37-38(54-18-53-37)30-26-16-52-40(48)41(23-14-28(49-5)27(46)13-21(23)8-9-43-41)17-55-39(31(30)36)33-32-29-22(11-19(2)35(50-6)34(29)47)12-24(44(32)4)25(15-42)45(26)33;1-7-10-50-34-19(3)35-36(53-17-52-35)28-24-15-51-39(47)40(22-14-26(48-5)25(44)13-20(22)8-9-41-40)16-54-37(29(28)34)31-30-27-21(11-18(2)33(49-6)32(27)45)12-23(42(30)4)38(46)43(24)31;;/h7,11,13-14,24-26,32-33,39,43,46-47H,1,8-10,12,16-18H2,2-6H3;7,11,13-14,23-24,30-31,37-38,41,44-46H,1,8-10,12,15-17H2,2-6H3;2*1H4/t24-,25-,26-,32+,33?,39+,41+;23-,24-,30+,31?,37+,38-,40+;;/m00../s1.

What are the key properties of (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-prop-2-enoxyspiro[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]-12-carbonitrile;methane;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-prop-2-enoxyspiro[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]-27-one?

(1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-prop-2-enoxyspiro[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]-12-carbonitrile;methane;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-prop-2-enoxyspiro[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]-27-one has a molecular weight of 1560.85 g/mol, XLogP of 9.95, 10 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-prop-2-enoxyspiro[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]-12-carbonitrile;methane;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-prop-2-enoxyspiro[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]-27-one is sourced from PubChem (CID 158849203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).