tert-butyl (1R,3S,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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]-30-carboxylate

C51H52N4O12S — CID 173465697

About tert-butyl (1R,3S,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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]-30-carboxylate

tert-butyl (1R,3S,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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]-30-carboxylate (PubChem CID 173465697) has the molecular formula C51H52N4O12S and a molecular weight of 945.06 g/mol. Its IUPAC name is tert-butyl (1R,3S,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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]-30-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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]-30-carboxylate
• PubChem CID: 173465697
• Molecular Formula: C51H52N4O12S
• Molecular Weight: 945.06 g/mol
• Exact Mass: 944.33
• IUPAC Name: tert-butyl (1R,3S,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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]-30-carboxylate
• 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)c3O)C[C@@H]([C@@H]1C#N)N2C(=O)OC(C)(C)C)OCO4
• InChI: InChI=1S/C51H52N4O12S/c1-25-17-29-18-31-32(21-52)54-33-22-63-48(59)51(30-20-34(61-6)35(19-28(30)15-16-53-51)66-36(56)14-13-27-11-9-8-10-12-27)23-68-47(39-38(33)46-45(64-24-65-46)26(2)42(39)57)41(54)40(37(29)43(58)44(25)62-7)55(31)49(60)67-50(3,4)5/h8-14,17,19-20,31-33,40-41,47,53,57-58H,15-16,18,22-24H2,1-7H3/b14-13+/t31-,32-,33-,40-,41?,47+,51+/m0/s1
• InChIKey: JAMHOFJMUNPLJR-DIUMOQHXSA-N
• XLogP: 6.99
• TPSA: 198.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.06
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 tert-butyl (1R,3S,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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]-30-carboxylate?

The IUPAC name of tert-butyl (1R,3S,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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]-30-carboxylate (CID 173465697) is tert-butyl (1R,3S,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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]-30-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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]-30-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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]-30-carboxylate 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)c3O)C[C@@H]([C@@H]1C#N)N2C(=O)OC(C)(C)C)OCO4.

What is the InChIKey of tert-butyl (1R,3S,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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]-30-carboxylate?

The InChIKey is JAMHOFJMUNPLJR-DIUMOQHXSA-N. The full InChI is InChI=1S/C51H52N4O12S/c1-25-17-29-18-31-32(21-52)54-33-22-63-48(59)51(30-20-34(61-6)35(19-28(30)15-16-53-51)66-36(56)14-13-27-11-9-8-10-12-27)23-68-47(39-38(33)46-45(64-24-65-46)26(2)42(39)57)41(54)40(37(29)43(58)44(25)62-7)55(31)49(60)67-50(3,4)5/h8-14,17,19-20,31-33,40-41,47,53,57-58H,15-16,18,22-24H2,1-7H3/b14-13+/t31-,32-,33-,40-,41?,47+,51+/m0/s1.

What are the key properties of tert-butyl (1R,3S,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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]-30-carboxylate?

tert-butyl (1R,3S,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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]-30-carboxylate has a molecular weight of 945.06 g/mol, XLogP of 6.99, 5 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,11S,12R,14R,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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]-30-carboxylate is sourced from PubChem (CID 173465697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).