[(1R,3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-5-yl] 2-phenylpropanoate

C56H54N4O11S — CID 173465692

About [(1R,3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-5-yl] 2-phenylpropanoate

[(1R,3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-5-yl] 2-phenylpropanoate (PubChem CID 173465692) has the molecular formula C56H54N4O11S and a molecular weight of 991.13 g/mol. Its IUPAC name is [(1R,3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-5-yl] 2-phenylpropanoate.

Molecular Properties

• Compound Name: [(1R,3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-5-yl] 2-phenylpropanoate
• PubChem CID: 173465692
• Molecular Formula: C56H54N4O11S
• Molecular Weight: 991.13 g/mol
• Exact Mass: 990.35
• IUPAC Name: [(1R,3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-5-yl] 2-phenylpropanoate
• SMILES: COc1cc2c(cc1OC(=O)/C=C/c1ccccc1)CCN[C@]21CS[C@@H]2c3c(O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2c3c(cc(C)c(OC)c3OC(=O)C(C)c3ccccc3)C[C@@H]([C@@H]1C#N)N2C)OCO4
• InChI: InChI=1S/C56H54N4O11S/c1-29-21-35-22-37-38(25-57)60-39-26-67-55(64)56(36-24-40(65-5)41(23-34(36)19-20-58-56)70-42(61)18-17-32-13-9-7-10-14-32)27-72-53(45-44(39)51-50(68-28-69-51)31(3)48(45)62)47(60)46(59(37)4)43(35)52(49(29)66-6)71-54(63)30(2)33-15-11-8-12-16-33/h7-18,21,23-24,30,37-39,46-47,53,58,62H,19-20,22,26-28H2,1-6H3/b18-17+/t30?,37-,38-,39-,46-,47?,53+,56+/m0/s1
• InChIKey: PNZRSZRSROZAIE-LQZJHPSHSA-N
• XLogP: 7.68
• TPSA: 178.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.13
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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,3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-5-yl] 2-phenylpropanoate?

The IUPAC name of [(1R,3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-5-yl] 2-phenylpropanoate (CID 173465692) is [(1R,3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-5-yl] 2-phenylpropanoate.

What is the SMILES notation for [(1R,3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-5-yl] 2-phenylpropanoate?

The canonical SMILES for [(1R,3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-5-yl] 2-phenylpropanoate is COc1cc2c(cc1OC(=O)/C=C/c1ccccc1)CCN[C@]21CS[C@@H]2c3c(O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2c3c(cc(C)c(OC)c3OC(=O)C(C)c3ccccc3)C[C@@H]([C@@H]1C#N)N2C)OCO4.

What is the InChIKey of [(1R,3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-5-yl] 2-phenylpropanoate?

The InChIKey is PNZRSZRSROZAIE-LQZJHPSHSA-N. The full InChI is InChI=1S/C56H54N4O11S/c1-29-21-35-22-37-38(25-57)60-39-26-67-55(64)56(36-24-40(65-5)41(23-34(36)19-20-58-56)70-42(61)18-17-32-13-9-7-10-14-32)27-72-53(45-44(39)51-50(68-28-69-51)31(3)48(45)62)47(60)46(59(37)4)43(35)52(49(29)66-6)71-54(63)30(2)33-15-11-8-12-16-33/h7-18,21,23-24,30,37-39,46-47,53,58,62H,19-20,22,26-28H2,1-6H3/b18-17+/t30?,37-,38-,39-,46-,47?,53+,56+/m0/s1.

What are the key properties of [(1R,3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-5-yl] 2-phenylpropanoate?

[(1R,3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-5-yl] 2-phenylpropanoate has a molecular weight of 991.13 g/mol, XLogP of 7.68, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]-5-yl] 2-phenylpropanoate is sourced from PubChem (CID 173465692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).