(1R,4R,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-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

C55H73N4O7+ — CID 162795443

IUPAC(1R,4R,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-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)[C@H](O)C(=O)[C@H]2C1)[C@H](O)CC1=C[C+]([C@H](C)CNC[C@H](C)O)C=N1
InChIInChI=1S/C55H72N4O7/c1-7-10-45(50(62)28-43-25-42(32-59-43)34(4)30-57-31-35(5)60)41-23-37(21-36-19-20-58-53(56)24-36)22-39-15-17-46(44-12-9-8-11-38(44)14-13-33(2)3)47-29-51(63)52(66-6)27-40(47)16-18-49(61)55(65)54(64)48(39)26-41/h8-9,11-12,19-20,24-25,27,29,32-35,37,39,41,45-46,48,50,55,57,60,62,65H,7,10,13-14,16,18,21-23,26,28,30-31H2,1-6H3,(H2-,56,58,63)/p+1/t34-,35+,37+,39-,41-,45+,46-,48+,50-,55+/m1/s1
InChIKeyUEBALIMIFKAAIE-RTCOSBKGSA-O
MW902.21 g/mol
LogP7.76
Rot. Bonds18

About (1R,4R,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-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,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-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 162795443) has the molecular formula C55H73N4O7+ and a molecular weight of 902.21 g/mol. Its IUPAC name is (1R,4R,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-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,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-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 CID162795443
Molecular FormulaC55H73N4O7+
Molecular Weight902.21 g/mol
Exact Mass901.55
IUPAC Name(1R,4R,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-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)[C@H](O)C(=O)[C@H]2C1)[C@H](O)CC1=C[C+]([C@H](C)CNC[C@H](C)O)C=N1
InChIInChI=1S/C55H72N4O7/c1-7-10-45(50(62)28-43-25-42(32-59-43)34(4)30-57-31-35(5)60)41-23-37(21-36-19-20-58-53(56)24-36)22-39-15-17-46(44-12-9-8-11-38(44)14-13-33(2)3)47-29-51(63)52(66-6)27-40(47)16-18-49(61)55(65)54(64)48(39)26-41/h8-9,11-12,19-20,24-25,27,29,32-35,37,39,41,45-46,48,50,55,57,60,62,65H,7,10,13-14,16,18,21-23,26,28,30-31H2,1-6H3,(H2-,56,58,63)/p+1/t34-,35+,37+,39-,41-,45+,46-,48+,50-,55+/m1/s1
InChIKeyUEBALIMIFKAAIE-RTCOSBKGSA-O
XLogP7.76
TPSA187.59 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500902.21
LogP ≤ 57.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-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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Frequently Asked Questions

What is the IUPAC name of (1R,4R,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-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,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-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 162795443) is (1R,4R,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-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,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-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,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-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)[C@H](O)C(=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,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-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 UEBALIMIFKAAIE-RTCOSBKGSA-O. The full InChI is InChI=1S/C55H72N4O7/c1-7-10-45(50(62)28-43-25-42(32-59-43)34(4)30-57-31-35(5)60)41-23-37(21-36-19-20-58-53(56)24-36)22-39-15-17-46(44-12-9-8-11-38(44)14-13-33(2)3)47-29-51(63)52(66-6)27-40(47)16-18-49(61)55(65)54(64)48(39)26-41/h8-9,11-12,19-20,24-25,27,29,32-35,37,39,41,45-46,48,50,55,57,60,62,65H,7,10,13-14,16,18,21-23,26,28,30-31H2,1-6H3,(H2-,56,58,63)/p+1/t34-,35+,37+,39-,41-,45+,46-,48+,50-,55+/m1/s1.
What are the key properties of (1R,4R,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-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,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-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 902.21 g/mol, XLogP of 7.76, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-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 162795443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).