[(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate

C53H64N8O8 — CID 163140658

IUPAC[(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](CCc2ccc(O)c(O[C@H]3CCC[C@@]4(C3)N/C(=N/CCCC3=CCNC(N)=C3)N[C@@H]3[C@H]4CCc4c5cc[nH]c5cn43)c2)O[C@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)C1
InChIInChI=1S/C53H64N8O8/c1-32(62)67-39-27-37(68-46(28-39)36-25-45(64)50(65)48(26-36)66-22-16-35-6-3-18-55-30-35)10-8-34-9-13-44(63)47(23-34)69-38-7-2-17-53(29-38)41-11-12-43-40-15-21-56-42(40)31-61(43)51(41)59-52(60-53)58-19-4-5-33-14-20-57-49(54)24-33/h3,6,9,13-15,18,21,23-26,30-31,37-39,41,46,51,56-57,63-65H,2,4-5,7-8,10-12,16-17,19-20,22,27-29,54H2,1H3,(H2,58,59,60)/t37-,38-,39+,41+,46-,51-,53-/m0/s1
InChIKeyJQQFIVFFJMIIEZ-IQTHNJJGSA-N
MW941.14 g/mol
LogP7.37
Rot. Bonds15

About [(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate

[(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate (PubChem CID 163140658) has the molecular formula C53H64N8O8 and a molecular weight of 941.14 g/mol. Its IUPAC name is [(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
PubChem CID163140658
Molecular FormulaC53H64N8O8
Molecular Weight941.14 g/mol
Exact Mass940.48
IUPAC Name[(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](CCc2ccc(O)c(O[C@H]3CCC[C@@]4(C3)N/C(=N/CCCC3=CCNC(N)=C3)N[C@@H]3[C@H]4CCc4c5cc[nH]c5cn43)c2)O[C@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)C1
InChIInChI=1S/C53H64N8O8/c1-32(62)67-39-27-37(68-46(28-39)36-25-45(64)50(65)48(26-36)66-22-16-35-6-3-18-55-30-35)10-8-34-9-13-44(63)47(23-34)69-38-7-2-17-53(29-38)41-11-12-43-40-15-21-56-42(40)31-61(43)51(41)59-52(60-53)58-19-4-5-33-14-20-57-49(54)24-33/h3,6,9,13-15,18,21,23-26,30-31,37-39,41,46,51,56-57,63-65H,2,4-5,7-8,10-12,16-17,19-20,22,27-29,54H2,1H3,(H2,58,59,60)/t37-,38-,39+,41+,46-,51-,53-/m0/s1
InChIKeyJQQFIVFFJMIIEZ-IQTHNJJGSA-N
XLogP7.37
TPSA222.76 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500941.14
LogP ≤ 57.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?
The IUPAC name of [(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate (CID 163140658) is [(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate.
What is the SMILES notation for [(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?
The canonical SMILES for [(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate is CC(=O)O[C@@H]1C[C@H](CCc2ccc(O)c(O[C@H]3CCC[C@@]4(C3)N/C(=N/CCCC3=CCNC(N)=C3)N[C@@H]3[C@H]4CCc4c5cc[nH]c5cn43)c2)O[C@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)C1.
What is the InChIKey of [(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?
The InChIKey is JQQFIVFFJMIIEZ-IQTHNJJGSA-N. The full InChI is InChI=1S/C53H64N8O8/c1-32(62)67-39-27-37(68-46(28-39)36-25-45(64)50(65)48(26-36)66-22-16-35-6-3-18-55-30-35)10-8-34-9-13-44(63)47(23-34)69-38-7-2-17-53(29-38)41-11-12-43-40-15-21-56-42(40)31-61(43)51(41)59-52(60-53)58-19-4-5-33-14-20-57-49(54)24-33/h3,6,9,13-15,18,21,23-26,30-31,37-39,41,46,51,56-57,63-65H,2,4-5,7-8,10-12,16-17,19-20,22,27-29,54H2,1H3,(H2,58,59,60)/t37-,38-,39+,41+,46-,51-,53-/m0/s1.
What are the key properties of [(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?
[(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate has a molecular weight of 941.14 g/mol, XLogP of 7.37, 15 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate is sourced from PubChem (CID 163140658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).