[(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate

C95H93N7O23S2 — CID 158756390

About [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate

[(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate (PubChem CID 158756390) has the molecular formula C95H93N7O23S2 and a molecular weight of 1764.95 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate
• PubChem CID: 158756390
• Molecular Formula: C95H93N7O23S2
• Molecular Weight: 1764.95 g/mol
• Exact Mass: 1763.58
• IUPAC Name: [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate
• SMILES: COc1cc2c(cc1OC(=O)/C=C/c1ccccc1)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4.COc1cc2c(cc1OC(=O)/C=C/c1ccccc1)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1O)OCO4
• InChI: InChI=1S/C48H46N4O11S.C47H47N3O12S/c1-23-15-28-16-30-31(19-49)52-32-20-59-47(56)48(29-18-33(57-4)34(17-27(29)13-14-50-48)63-35(54)12-11-26-9-7-6-8-10-26)21-64-46(40(52)39(51-30)36(28)41(55)42(23)58-5)38-37(32)45-44(60-22-61-45)24(2)43(38)62-25(3)53;1-22-15-27-16-29-45(54)50-30-19-58-46(55)47(28-18-31(56-4)32(17-26(28)13-14-48-47)62-33(52)12-11-25-9-7-6-8-10-25)20-63-44(38(50)37(49-29)34(27)39(53)40(22)57-5)36-35(30)43-42(59-21-60-43)23(2)41(36)61-24(3)51/h6-12,15,17-18,30-32,39-40,46,50-51,55H,13-14,16,20-22H2,1-5H3;6-12,15,17-18,29-30,37-38,44-45,48-49,53-54H,13-14,16,19-21H2,1-5H3/b2*12-11+/t30-,31-,32-,39+,40?,46+,48+;29-,30-,37+,38?,44+,45-,47+/m00/s1
• InChIKey: IOCZIKIEFNFFES-IIVLIUCFSA-N
• XLogP: 10.54
• TPSA: 370.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1764.95
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate (CID 158756390) is [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate is COc1cc2c(cc1OC(=O)/C=C/c1ccccc1)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4.COc1cc2c(cc1OC(=O)/C=C/c1ccccc1)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1O)OCO4.

What is the InChIKey of [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate?

The InChIKey is IOCZIKIEFNFFES-IIVLIUCFSA-N. The full InChI is InChI=1S/C48H46N4O11S.C47H47N3O12S/c1-23-15-28-16-30-31(19-49)52-32-20-59-47(56)48(29-18-33(57-4)34(17-27(29)13-14-50-48)63-35(54)12-11-26-9-7-6-8-10-26)21-64-46(40(52)39(51-30)36(28)41(55)42(23)58-5)38-37(32)45-44(60-22-61-45)24(2)43(38)62-25(3)53;1-22-15-27-16-29-45(54)50-30-19-58-46(55)47(28-18-31(56-4)32(17-26(28)13-14-48-47)62-33(52)12-11-25-9-7-6-8-10-25)20-63-44(38(50)37(49-29)34(27)39(53)40(22)57-5)36-35(30)43-42(59-21-60-43)23(2)41(36)61-24(3)51/h6-12,15,17-18,30-32,39-40,46,50-51,55H,13-14,16,20-22H2,1-5H3;6-12,15,17-18,29-30,37-38,44-45,48-49,53-54H,13-14,16,19-21H2,1-5H3/b2*12-11+/t30-,31-,32-,39+,40?,46+,48+;29-,30-,37+,38?,44+,45-,47+/m00/s1.

What are the key properties of [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate?

[(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate has a molecular weight of 1764.95 g/mol, XLogP of 10.54, 12 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate;[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 158756390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).