[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] hexanoate

C51H60N4O12S — CID 89037784

IUPAC[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] hexanoate
SMILESC=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4cc(OC(=O)OC(C)(C)C)c(OC)cc43)C(=O)OC[C@H]1c1c3c(c(C)c(OC(=O)CCCCC)c12)OCO3
InChIInChI=1S/C51H60N4O12S/c1-10-12-13-14-36(56)66-44-27(4)45-46(64-25-63-45)38-33-23-62-48(58)51(30-21-34(60-8)35(20-28(30)15-16-53-51)65-49(59)67-50(5,6)7)24-68-47(39(38)44)41-40-37-29(18-26(3)43(61-9)42(37)57)19-31(54(40)17-11-2)32(22-52)55(33)41/h11,18,20-21,31-33,40-41,47,53,57H,2,10,12-17,19,23-25H2,1,3-9H3/t31-,32-,33-,40+,41?,47+,51+/m0/s1
InChIKeyUGGBZZSTRRHAEY-HHYLWOPVSA-N
MW953.12 g/mol
LogP7.71
Rot. Bonds10

About [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] hexanoate

[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] hexanoate (PubChem CID 89037784) has the molecular formula C51H60N4O12S and a molecular weight of 953.12 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] hexanoate.

Molecular Properties

Compound Name[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] hexanoate
PubChem CID89037784
Molecular FormulaC51H60N4O12S
Molecular Weight953.12 g/mol
Exact Mass952.39
IUPAC Name[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] hexanoate
SMILESC=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4cc(OC(=O)OC(C)(C)C)c(OC)cc43)C(=O)OC[C@H]1c1c3c(c(C)c(OC(=O)CCCCC)c12)OCO3
InChIInChI=1S/C51H60N4O12S/c1-10-12-13-14-36(56)66-44-27(4)45-46(64-25-63-45)38-33-23-62-48(58)51(30-21-34(60-8)35(20-28(30)15-16-53-51)65-49(59)67-50(5,6)7)24-68-47(39(38)44)41-40-37-29(18-26(3)43(61-9)42(37)57)19-31(54(40)17-11-2)32(22-52)55(33)41/h11,18,20-21,31-33,40-41,47,53,57H,2,10,12-17,19,23-25H2,1,3-9H3/t31-,32-,33-,40+,41?,47+,51+/m0/s1
InChIKeyUGGBZZSTRRHAEY-HHYLWOPVSA-N
XLogP7.71
TPSA187.58 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.12
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] hexanoate?
The IUPAC name of [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] hexanoate (CID 89037784) is [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] hexanoate.
What is the SMILES notation for [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] hexanoate?
The canonical SMILES for [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] hexanoate is C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4cc(OC(=O)OC(C)(C)C)c(OC)cc43)C(=O)OC[C@H]1c1c3c(c(C)c(OC(=O)CCCCC)c12)OCO3.
What is the InChIKey of [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] hexanoate?
The InChIKey is UGGBZZSTRRHAEY-HHYLWOPVSA-N. The full InChI is InChI=1S/C51H60N4O12S/c1-10-12-13-14-36(56)66-44-27(4)45-46(64-25-63-45)38-33-23-62-48(58)51(30-21-34(60-8)35(20-28(30)15-16-53-51)65-49(59)67-50(5,6)7)24-68-47(39(38)44)41-40-37-29(18-26(3)43(61-9)42(37)57)19-31(54(40)17-11-2)32(22-52)55(33)41/h11,18,20-21,31-33,40-41,47,53,57H,2,10,12-17,19,23-25H2,1,3-9H3/t31-,32-,33-,40+,41?,47+,51+/m0/s1.
What are the key properties of [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] hexanoate?
[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] hexanoate has a molecular weight of 953.12 g/mol, XLogP of 7.71, 10 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-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-30-prop-2-enylspiro[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] hexanoate is sourced from PubChem (CID 89037784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).