[(1R,3S,11S,12S,14R,26R)-6',12-dihydroxy-22-[(E)-1-hydroxy-3-phenylprop-2-enoxy]-6,7'-dimethoxy-7,21,30-trimethyl-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]-5-yl] (E)-3-phenylprop-2-enoate

C55H55N3O12S — CID 173465729

IUPAC[(1R,3S,11S,12S,14R,26R)-6',12-dihydroxy-22-[(E)-1-hydroxy-3-phenylprop-2-enoxy]-6,7'-dimethoxy-7,21,30-trimethyl-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]-5-yl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(O)/C=C/c4ccccc4)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]1O)N2C)OCO4
InChIInChI=1S/C55H55N3O12S/c1-29-22-34-23-36-53(62)58-37-26-66-54(63)55(35-25-39(64-4)38(59)24-33(35)20-21-56-55)27-71-52(44-43(37)50-49(67-28-68-50)30(2)48(44)69-40(60)18-16-31-12-8-6-9-13-31)46(58)45(57(36)3)42(34)51(47(29)65-5)70-41(61)19-17-32-14-10-7-11-15-32/h6-19,22,24-25,36-37,40,45-46,52-53,56,59-60,62H,20-21,23,26-28H2,1-5H3/b18-16+,19-17+/t36-,37-,40?,45-,46?,52+,53-,55+/m0/s1
InChIKeyPTGRSKLHVNIWSL-HZFPFBQOSA-N
MW982.12 g/mol
LogP6.81
Rot. Bonds9

About [(1R,3S,11S,12S,14R,26R)-6',12-dihydroxy-22-[(E)-1-hydroxy-3-phenylprop-2-enoxy]-6,7'-dimethoxy-7,21,30-trimethyl-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]-5-yl] (E)-3-phenylprop-2-enoate

[(1R,3S,11S,12S,14R,26R)-6',12-dihydroxy-22-[(E)-1-hydroxy-3-phenylprop-2-enoxy]-6,7'-dimethoxy-7,21,30-trimethyl-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]-5-yl] (E)-3-phenylprop-2-enoate (PubChem CID 173465729) has the molecular formula C55H55N3O12S and a molecular weight of 982.12 g/mol. Its IUPAC name is [(1R,3S,11S,12S,14R,26R)-6',12-dihydroxy-22-[(E)-1-hydroxy-3-phenylprop-2-enoxy]-6,7'-dimethoxy-7,21,30-trimethyl-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]-5-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,3S,11S,12S,14R,26R)-6',12-dihydroxy-22-[(E)-1-hydroxy-3-phenylprop-2-enoxy]-6,7'-dimethoxy-7,21,30-trimethyl-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]-5-yl] (E)-3-phenylprop-2-enoate
PubChem CID173465729
Molecular FormulaC55H55N3O12S
Molecular Weight982.12 g/mol
Exact Mass981.35
IUPAC Name[(1R,3S,11S,12S,14R,26R)-6',12-dihydroxy-22-[(E)-1-hydroxy-3-phenylprop-2-enoxy]-6,7'-dimethoxy-7,21,30-trimethyl-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]-5-yl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(O)/C=C/c4ccccc4)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]1O)N2C)OCO4
InChIInChI=1S/C55H55N3O12S/c1-29-22-34-23-36-53(62)58-37-26-66-54(63)55(35-25-39(64-4)38(59)24-33(35)20-21-56-55)27-71-52(44-43(37)50-49(67-28-68-50)30(2)48(44)69-40(60)18-16-31-12-8-6-9-13-31)46(58)45(57(36)3)42(34)51(47(29)65-5)70-41(61)19-17-32-14-10-7-11-15-32/h6-19,22,24-25,36-37,40,45-46,52-53,56,59-60,62H,20-21,23,26-28H2,1-5H3/b18-16+,19-17+/t36-,37-,40?,45-,46?,52+,53-,55+/m0/s1
InChIKeyPTGRSKLHVNIWSL-HZFPFBQOSA-N
XLogP6.81
TPSA177.95 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.12
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1R,3S,11S,12S,14R,26R)-6',12-dihydroxy-22-[(E)-1-hydroxy-3-phenylprop-2-enoxy]-6,7'-dimethoxy-7,21,30-trimethyl-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]-5-yl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,11S,12S,14R,26R)-6',12-dihydroxy-22-[(E)-1-hydroxy-3-phenylprop-2-enoxy]-6,7'-dimethoxy-7,21,30-trimethyl-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]-5-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,3S,11S,12S,14R,26R)-6',12-dihydroxy-22-[(E)-1-hydroxy-3-phenylprop-2-enoxy]-6,7'-dimethoxy-7,21,30-trimethyl-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]-5-yl] (E)-3-phenylprop-2-enoate (CID 173465729) is [(1R,3S,11S,12S,14R,26R)-6',12-dihydroxy-22-[(E)-1-hydroxy-3-phenylprop-2-enoxy]-6,7'-dimethoxy-7,21,30-trimethyl-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]-5-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,3S,11S,12S,14R,26R)-6',12-dihydroxy-22-[(E)-1-hydroxy-3-phenylprop-2-enoxy]-6,7'-dimethoxy-7,21,30-trimethyl-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]-5-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,3S,11S,12S,14R,26R)-6',12-dihydroxy-22-[(E)-1-hydroxy-3-phenylprop-2-enoxy]-6,7'-dimethoxy-7,21,30-trimethyl-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]-5-yl] (E)-3-phenylprop-2-enoate is COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(O)/C=C/c4ccccc4)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]1O)N2C)OCO4.
What is the InChIKey of [(1R,3S,11S,12S,14R,26R)-6',12-dihydroxy-22-[(E)-1-hydroxy-3-phenylprop-2-enoxy]-6,7'-dimethoxy-7,21,30-trimethyl-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]-5-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is PTGRSKLHVNIWSL-HZFPFBQOSA-N. The full InChI is InChI=1S/C55H55N3O12S/c1-29-22-34-23-36-53(62)58-37-26-66-54(63)55(35-25-39(64-4)38(59)24-33(35)20-21-56-55)27-71-52(44-43(37)50-49(67-28-68-50)30(2)48(44)69-40(60)18-16-31-12-8-6-9-13-31)46(58)45(57(36)3)42(34)51(47(29)65-5)70-41(61)19-17-32-14-10-7-11-15-32/h6-19,22,24-25,36-37,40,45-46,52-53,56,59-60,62H,20-21,23,26-28H2,1-5H3/b18-16+,19-17+/t36-,37-,40?,45-,46?,52+,53-,55+/m0/s1.
What are the key properties of [(1R,3S,11S,12S,14R,26R)-6',12-dihydroxy-22-[(E)-1-hydroxy-3-phenylprop-2-enoxy]-6,7'-dimethoxy-7,21,30-trimethyl-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]-5-yl] (E)-3-phenylprop-2-enoate?
[(1R,3S,11S,12S,14R,26R)-6',12-dihydroxy-22-[(E)-1-hydroxy-3-phenylprop-2-enoxy]-6,7'-dimethoxy-7,21,30-trimethyl-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]-5-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 982.12 g/mol, XLogP of 6.81, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,11S,12S,14R,26R)-6',12-dihydroxy-22-[(E)-1-hydroxy-3-phenylprop-2-enoxy]-6,7'-dimethoxy-7,21,30-trimethyl-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]-5-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 173465729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).