1-[3-[(18-amino-13-hydroxy-4,19-diaza-8-azoniahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

C39H47N4O5+ — CID 163119392

IUPAC1-[3-[(18-amino-13-hydroxy-4,19-diaza-8-azoniahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c(OC2CC#CC(O)c3ccc4c5c3C(CCC5CNC4N)C3=C4C[NH+]2C=C4N=C3)c1
InChIInChI=1S/C39H46N4O5/c1-2-3-4-6-25(44)18-26(45)12-9-23-10-16-34(47)35(17-23)48-36-8-5-7-33(46)28-14-15-29-37-24(19-42-39(29)40)11-13-27(38(28)37)30-20-41-32-22-43(36)21-31(30)32/h10,14-17,20,22,24-25,27,33,36,39,42,44,46-47H,2-4,6,8-9,11-13,18-19,21,40H2,1H3/p+1
InChIKeyAZEGIDDCMVHEEC-UHFFFAOYSA-O
MW651.83 g/mol
LogP3.71
Rot. Bonds11

About 1-[3-[(18-amino-13-hydroxy-4,19-diaza-8-azoniahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

1-[3-[(18-amino-13-hydroxy-4,19-diaza-8-azoniahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (PubChem CID 163119392) has the molecular formula C39H47N4O5+ and a molecular weight of 651.83 g/mol. Its IUPAC name is 1-[3-[(18-amino-13-hydroxy-4,19-diaza-8-azoniahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.

Molecular Properties

Compound Name1-[3-[(18-amino-13-hydroxy-4,19-diaza-8-azoniahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
PubChem CID163119392
Molecular FormulaC39H47N4O5+
Molecular Weight651.83 g/mol
Exact Mass651.35
IUPAC Name1-[3-[(18-amino-13-hydroxy-4,19-diaza-8-azoniahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c(OC2CC#CC(O)c3ccc4c5c3C(CCC5CNC4N)C3=C4C[NH+]2C=C4N=C3)c1
InChIInChI=1S/C39H46N4O5/c1-2-3-4-6-25(44)18-26(45)12-9-23-10-16-34(47)35(17-23)48-36-8-5-7-33(46)28-14-15-29-37-24(19-42-39(29)40)11-13-27(38(28)37)30-20-41-32-22-43(36)21-31(30)32/h10,14-17,20,22,24-25,27,33,36,39,42,44,46-47H,2-4,6,8-9,11-13,18-19,21,40H2,1H3/p+1
InChIKeyAZEGIDDCMVHEEC-UHFFFAOYSA-O
XLogP3.71
TPSA141.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.83
LogP ≤ 53.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-[(18-amino-13-hydroxy-4,19-diaza-8-azoniahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one with MolForge

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Related Compounds

[1-Amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate
CID 162791795
[(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate
CID 162791797
19-Amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate
CID 162794887
(12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate
CID 162794889
19-Amino-12-[5-[2-[5-[5-(1-butyl-3-hydroxycyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate
CID 162801604
(12R,19S)-19-amino-12-[5-[2-[5-[(E)-5-[(1S,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate
CID 162801606
3-(1-Amino-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
CID 162821810
(3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
CID 162821812
7,15-Dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
CID 162838478
(15R,21R)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
CID 162838479
(15R,21S)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
CID 162838480
3-(1-Amino-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
CID 162872098

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(18-amino-13-hydroxy-4,19-diaza-8-azoniahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The IUPAC name of 1-[3-[(18-amino-13-hydroxy-4,19-diaza-8-azoniahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (CID 163119392) is 1-[3-[(18-amino-13-hydroxy-4,19-diaza-8-azoniahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.
What is the SMILES notation for 1-[3-[(18-amino-13-hydroxy-4,19-diaza-8-azoniahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The canonical SMILES for 1-[3-[(18-amino-13-hydroxy-4,19-diaza-8-azoniahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is CCCCCC(O)CC(=O)CCc1ccc(O)c(OC2CC#CC(O)c3ccc4c5c3C(CCC5CNC4N)C3=C4C[NH+]2C=C4N=C3)c1.
What is the InChIKey of 1-[3-[(18-amino-13-hydroxy-4,19-diaza-8-azoniahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The InChIKey is AZEGIDDCMVHEEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H46N4O5/c1-2-3-4-6-25(44)18-26(45)12-9-23-10-16-34(47)35(17-23)48-36-8-5-7-33(46)28-14-15-29-37-24(19-42-39(29)40)11-13-27(38(28)37)30-20-41-32-22-43(36)21-31(30)32/h10,14-17,20,22,24-25,27,33,36,39,42,44,46-47H,2-4,6,8-9,11-13,18-19,21,40H2,1H3/p+1.
What are the key properties of 1-[3-[(18-amino-13-hydroxy-4,19-diaza-8-azoniahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
1-[3-[(18-amino-13-hydroxy-4,19-diaza-8-azoniahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one has a molecular weight of 651.83 g/mol, XLogP of 3.71, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(18-amino-13-hydroxy-4,19-diaza-8-azoniahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is sourced from PubChem (CID 163119392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).