[(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate

C54H61N8O8+ — CID 163119795

IUPAC[(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)O[C@@H]([C@@H]2CC#C[C@@H]3[C@H](CCC[C@]34C[C@H]([NH+]3C=C5N=CC=C5C3)N/C(=N\CCCc3ccnc(N)c3)N4)Oc3cc(ccc3O)C2)C1
InChIInChI=1S/C54H60N8O8/c1-33(63)68-40-27-46(70-47(28-40)39-25-44(65)52(66)49(26-39)67-21-15-35-7-4-17-56-30-35)37-8-2-9-41-45(69-48-23-36(22-37)11-12-43(48)64)10-3-16-54(41)29-51(62-31-38-14-20-57-42(38)32-62)60-53(61-54)59-18-5-6-34-13-19-58-50(55)24-34/h4,7,11-14,17,19-20,23-26,30,32,37,40-41,45-47,51,64-66H,3,5-6,8,10,15-16,18,21-22,27-29,31H2,1H3,(H2,55,58)(H2,59,60,61)/p+1/t37-,40-,41-,45+,46-,47+,51+,54+/m1/s1
InChIKeyBCOPPQJJIAISCS-VVNQKTMDSA-O
MW950.13 g/mol
LogP5.15
Rot. Bonds12

About [(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate

[(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate (PubChem CID 163119795) has the molecular formula C54H61N8O8+ and a molecular weight of 950.13 g/mol. Its IUPAC name is [(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
PubChem CID163119795
Molecular FormulaC54H61N8O8+
Molecular Weight950.13 g/mol
Exact Mass949.46
IUPAC Name[(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)O[C@@H]([C@@H]2CC#C[C@@H]3[C@H](CCC[C@]34C[C@H]([NH+]3C=C5N=CC=C5C3)N/C(=N\CCCc3ccnc(N)c3)N4)Oc3cc(ccc3O)C2)C1
InChIInChI=1S/C54H60N8O8/c1-33(63)68-40-27-46(70-47(28-40)39-25-44(65)52(66)49(26-39)67-21-15-35-7-4-17-56-30-35)37-8-2-9-41-45(69-48-23-36(22-37)11-12-43(48)64)10-3-16-54(41)29-51(62-31-38-14-20-57-42(38)32-62)60-53(61-54)59-18-5-6-34-13-19-58-50(55)24-34/h4,7,11-14,17,19-20,23-26,30,32,37,40-41,45-47,51,64-66H,3,5-6,8,10,15-16,18,21-22,27-29,31H2,1H3,(H2,55,58)(H2,59,60,61)/p+1/t37-,40-,41-,45+,46-,47+,51+,54+/m1/s1
InChIKeyBCOPPQJJIAISCS-VVNQKTMDSA-O
XLogP5.15
TPSA219.70 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500950.13
LogP ≤ 55.15
H-Bond Donors ≤ 57
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-[3-[4-[3-(2-amino-4-pyridinyl)propylimino]-7-(methylaminomethyl)spiro[3,5,14-triaza-1-azoniatetracyclo[8.6.0.02,7.011,15]hexadeca-11,13,15-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 163160393
[(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3R,7S,12S)-17-hydroxy-7-(hydroxymethyl)-2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-trien-12-yl]oxan-4-yl] acetate
CID 163100617
[(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7R,12R)-17-hydroxy-7-[(N'-methylcarbamimidoyl)amino]spiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate
CID 162903272
[(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7S,12R)-17-hydroxyspiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate
CID 162823793
[(3'S,4S,4'S,5R,6S,6'S,8'S,9'S,12'R,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-[(R)-hydroxy(methylamino)methyl]-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate
CID 163169607
[(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate
CID 163149075
[16-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-24-hydroxy-3-methylimino-17,26-dioxa-8,9-dithia-2,4-diazahexacyclo[25.3.1.121,25.01,7.010,19.013,18]dotriaconta-21(32),22,24-trien-14-yl] acetate
CID 163099665
[(3'R,4S,4'S,5R,6S,6'S,8'S,9'S,12'S,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-(methylaminomethyl)-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yne]-8'-yl] acetate
CID 163134159
[(3S,4R,6S,8R,9R,12R,15S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yn-8-yl] acetate
CID 162829931
[2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
CID 163164296
[(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
[2-[3-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-8-hydroxy-2-bicyclo[3.2.1]octanyl]amino]-7,23-dihydroxy-5-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-25-oxa-2,4,8-triazahexacyclo[16.11.4.120,24.01,6.09,14.026,30]tetratriaconta-3,20(34),21,23-tetraen-15,31-diyn-18-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
CID 163120975

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?
The IUPAC name of [(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate (CID 163119795) is [(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate.
What is the SMILES notation for [(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?
The canonical SMILES for [(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate is CC(=O)O[C@H]1C[C@@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)O[C@@H]([C@@H]2CC#C[C@@H]3[C@H](CCC[C@]34C[C@H]([NH+]3C=C5N=CC=C5C3)N/C(=N\CCCc3ccnc(N)c3)N4)Oc3cc(ccc3O)C2)C1.
What is the InChIKey of [(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?
The InChIKey is BCOPPQJJIAISCS-VVNQKTMDSA-O. The full InChI is InChI=1S/C54H60N8O8/c1-33(63)68-40-27-46(70-47(28-40)39-25-44(65)52(66)49(26-39)67-21-15-35-7-4-17-56-30-35)37-8-2-9-41-45(69-48-23-36(22-37)11-12-43(48)64)10-3-16-54(41)29-51(62-31-38-14-20-57-42(38)32-62)60-53(61-54)59-18-5-6-34-13-19-58-50(55)24-34/h4,7,11-14,17,19-20,23-26,30,32,37,40-41,45-47,51,64-66H,3,5-6,8,10,15-16,18,21-22,27-29,31H2,1H3,(H2,55,58)(H2,59,60,61)/p+1/t37-,40-,41-,45+,46-,47+,51+,54+/m1/s1.
What are the key properties of [(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?
[(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate has a molecular weight of 950.13 g/mol, XLogP of 5.15, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate is sourced from PubChem (CID 163119795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).