[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-phenylprop-2-enoate

C52H54N4O12S — CID 91140680

About [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-phenylprop-2-enoate

[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-phenylprop-2-enoate (PubChem CID 91140680) has the molecular formula C52H54N4O12S and a molecular weight of 959.09 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-phenylprop-2-enoate
• PubChem CID: 91140680
• Molecular Formula: C52H54N4O12S
• Molecular Weight: 959.09 g/mol
• Exact Mass: 958.35
• IUPAC Name: [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-phenylprop-2-enoate
• SMILES: COc1cc2c(cc1OC(=O)OC(C)(C)C)CCN[C@]21CS[C@@H]2c3c(OC(=O)C=Cc4ccccc4)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/C52H54N4O12S/c1-26-18-30-19-32-33(22-53)56-34-23-63-49(59)52(31-21-35(61-7)36(20-29(31)16-17-54-52)66-50(60)68-51(3,4)5)24-69-48(42(56)41(55(32)6)38(30)43(58)44(26)62-8)40-39(34)47-46(64-25-65-47)27(2)45(40)67-37(57)15-14-28-12-10-9-11-13-28/h9-15,18,20-21,32-34,41-42,48,54,58H,16-17,19,23-25H2,1-8H3/t32-,33-,34-,41+,42?,48+,52+/m0/s1
• InChIKey: IFWGOUFEOURYIE-ZZNMKYFVSA-N
• XLogP: 7.29
• TPSA: 187.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.09
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-phenylprop-2-enoate?

The IUPAC name of [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-phenylprop-2-enoate (CID 91140680) is [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-phenylprop-2-enoate.

What is the SMILES notation for [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-phenylprop-2-enoate?

The canonical SMILES for [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-phenylprop-2-enoate is COc1cc2c(cc1OC(=O)OC(C)(C)C)CCN[C@]21CS[C@@H]2c3c(OC(=O)C=Cc4ccccc4)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)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-phenylprop-2-enoate?

The InChIKey is IFWGOUFEOURYIE-ZZNMKYFVSA-N. The full InChI is InChI=1S/C52H54N4O12S/c1-26-18-30-19-32-33(22-53)56-34-23-63-49(59)52(31-21-35(61-7)36(20-29(31)16-17-54-52)66-50(60)68-51(3,4)5)24-69-48(42(56)41(55(32)6)38(30)43(58)44(26)62-8)40-39(34)47-46(64-25-65-47)27(2)45(40)67-37(57)15-14-28-12-10-9-11-13-28/h9-15,18,20-21,32-34,41-42,48,54,58H,16-17,19,23-25H2,1-8H3/t32-,33-,34-,41+,42?,48+,52+/m0/s1.

What are the key properties of [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-phenylprop-2-enoate?

[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-phenylprop-2-enoate has a molecular weight of 959.09 g/mol, XLogP of 7.29, 6 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-phenylprop-2-enoate is sourced from PubChem (CID 91140680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).