(1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C55H73N4O6+ — CID 162901440

IUPAC(1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
SMILESCCC[C@@H]([C@H]1C[C@H](Cc2ccnc(N)c2)C[C@H]2C#C[C@H](c3ccccc3CCC(C)C)c3cc(O)c(OC)cc3CCC(=O)CC(=O)[C@@H]2C1)[C@H](O)CC1=C[C+]([C@H](C)CNC[C@H](C)O)C=N1
InChIInChI=1S/C55H72N4O6/c1-7-10-47(51(62)28-44-25-43(33-59-44)35(4)31-57-32-36(5)60)42-23-38(21-37-19-20-58-55(56)24-37)22-40-16-18-48(46-12-9-8-11-39(46)14-13-34(2)3)49-30-53(64)54(65-6)27-41(49)15-17-45(61)29-52(63)50(40)26-42/h8-9,11-12,19-20,24-25,27,30,33-36,38,40,42,47-48,50-51,57,60,62H,7,10,13-15,17,21-23,26,28-29,31-32H2,1-6H3,(H2-,56,58,64)/p+1/t35-,36+,38-,40-,42+,47+,48-,50-,51-/m1/s1
InChIKeyUGLVXICPKUCUCP-HRBMSOJXSA-O
MW886.21 g/mol
LogP8.78
Rot. Bonds18

About (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

(1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 162901440) has the molecular formula C55H73N4O6+ and a molecular weight of 886.21 g/mol. Its IUPAC name is (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

Compound Name(1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
PubChem CID162901440
Molecular FormulaC55H73N4O6+
Molecular Weight886.21 g/mol
Exact Mass885.55
IUPAC Name(1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
SMILESCCC[C@@H]([C@H]1C[C@H](Cc2ccnc(N)c2)C[C@H]2C#C[C@H](c3ccccc3CCC(C)C)c3cc(O)c(OC)cc3CCC(=O)CC(=O)[C@@H]2C1)[C@H](O)CC1=C[C+]([C@H](C)CNC[C@H](C)O)C=N1
InChIInChI=1S/C55H72N4O6/c1-7-10-47(51(62)28-44-25-43(33-59-44)35(4)31-57-32-36(5)60)42-23-38(21-37-19-20-58-55(56)24-37)22-40-16-18-48(46-12-9-8-11-39(46)14-13-34(2)3)49-30-53(64)54(65-6)27-41(49)15-17-45(61)29-52(63)50(40)26-42/h8-9,11-12,19-20,24-25,27,30,33-36,38,40,42,47-48,50-51,57,60,62H,7,10,13-15,17,21-23,26,28-29,31-32H2,1-6H3,(H2-,56,58,64)/p+1/t35-,36+,38-,40-,42+,47+,48-,50-,51-/m1/s1
InChIKeyUGLVXICPKUCUCP-HRBMSOJXSA-O
XLogP8.78
TPSA167.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.21
LogP ≤ 58.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione with MolForge

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Related Compounds

20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 162819169
20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 162793881
(1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 162792390
(1S,4S,16R,18R,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-[(3R,4S)-1,3-dihydroxyheptan-4-yl]-7-hydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 162842104
(1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-ylpyrrol-4-ylium-2-yl)hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 163082006
20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 163164820
20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 162792285
(1R,4R,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 163119367
(1R,4S,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 162802210
(1S,4S,16S,18S)-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 162846583
20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 162792446
(1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
CID 163158784

Frequently Asked Questions

What is the IUPAC name of (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
The IUPAC name of (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 162901440) is (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.
What is the SMILES notation for (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
The canonical SMILES for (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCC[C@@H]([C@H]1C[C@H](Cc2ccnc(N)c2)C[C@H]2C#C[C@H](c3ccccc3CCC(C)C)c3cc(O)c(OC)cc3CCC(=O)CC(=O)[C@@H]2C1)[C@H](O)CC1=C[C+]([C@H](C)CNC[C@H](C)O)C=N1.
What is the InChIKey of (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
The InChIKey is UGLVXICPKUCUCP-HRBMSOJXSA-O. The full InChI is InChI=1S/C55H72N4O6/c1-7-10-47(51(62)28-44-25-43(33-59-44)35(4)31-57-32-36(5)60)42-23-38(21-37-19-20-58-55(56)24-37)22-40-16-18-48(46-12-9-8-11-39(46)14-13-34(2)3)49-30-53(64)54(65-6)27-41(49)15-17-45(61)29-52(63)50(40)26-42/h8-9,11-12,19-20,24-25,27,30,33-36,38,40,42,47-48,50-51,57,60,62H,7,10,13-15,17,21-23,26,28-29,31-32H2,1-6H3,(H2-,56,58,64)/p+1/t35-,36+,38-,40-,42+,47+,48-,50-,51-/m1/s1.
What are the key properties of (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
(1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 886.21 g/mol, XLogP of 8.78, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 162901440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).