(5R)-1-[3-[[3-[(1R,4S,10S,14R)-4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

C38H49N4O4+ — CID 163117395

IUPAC(5R)-1-[3-[[3-[(1R,4S,10S,14R)-4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3C([C@@]45CCC[C@@H]4C[C@H]4CN[C@H](N)c6cccc5c64)=CN=C3C2)c1
InChIInChI=1S/C38H48N4O4/c1-2-3-4-8-27(43)18-28(44)13-11-24-12-14-34(45)35(16-24)46-23-42-21-30-32(20-40-33(30)22-42)38-15-6-7-26(38)17-25-19-41-37(39)29-9-5-10-31(38)36(25)29/h5,9-10,12,14,16,20-21,25-27,37,41,43,45H,2-4,6-8,11,13,15,17-19,22-23,39H2,1H3/p+1/t25-,26+,27+,37-,38-/m0/s1
InChIKeyAHMMLAHHPMALNF-VONLEWHHSA-O
MW625.83 g/mol
LogP4.47
Rot. Bonds13

About (5R)-1-[3-[[3-[(1R,4S,10S,14R)-4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

(5R)-1-[3-[[3-[(1R,4S,10S,14R)-4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (PubChem CID 163117395) has the molecular formula C38H49N4O4+ and a molecular weight of 625.83 g/mol. Its IUPAC name is (5R)-1-[3-[[3-[(1R,4S,10S,14R)-4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.

Molecular Properties

Compound Name(5R)-1-[3-[[3-[(1R,4S,10S,14R)-4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
PubChem CID163117395
Molecular FormulaC38H49N4O4+
Molecular Weight625.83 g/mol
Exact Mass625.37
IUPAC Name(5R)-1-[3-[[3-[(1R,4S,10S,14R)-4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3C([C@@]45CCC[C@@H]4C[C@H]4CN[C@H](N)c6cccc5c64)=CN=C3C2)c1
InChIInChI=1S/C38H48N4O4/c1-2-3-4-8-27(43)18-28(44)13-11-24-12-14-34(45)35(16-24)46-23-42-21-30-32(20-40-33(30)22-42)38-15-6-7-26(38)17-25-19-41-37(39)29-9-5-10-31(38)36(25)29/h5,9-10,12,14,16,20-21,25-27,37,41,43,45H,2-4,6-8,11,13,15,17-19,22-23,39H2,1H3/p+1/t25-,26+,27+,37-,38-/m0/s1
InChIKeyAHMMLAHHPMALNF-VONLEWHHSA-O
XLogP4.47
TPSA121.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.83
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R)-1-[3-[[3-[(1R,4S,10S,14R)-4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one with MolForge

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Related Compounds

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
19-Amino-12-[5-[2-[5-[5-(1-butylcyclopentyl)-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 163097313
(12R,19R)-19-amino-12-[5-[2-[5-[(E)-5-(1-butylcyclopentyl)-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 163097314
1-[3-[[3-[[1-Amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163116596
1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163116597
(5R,7S)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163116598
(5R,7S)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163116599
1-[3-[[3-[[1-Amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 163116756
1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 163116757
(5R)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 163116758
(5R)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,4-dihydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 163116759

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[3-[[3-[(1R,4S,10S,14R)-4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The IUPAC name of (5R)-1-[3-[[3-[(1R,4S,10S,14R)-4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (CID 163117395) is (5R)-1-[3-[[3-[(1R,4S,10S,14R)-4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.
What is the SMILES notation for (5R)-1-[3-[[3-[(1R,4S,10S,14R)-4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The canonical SMILES for (5R)-1-[3-[[3-[(1R,4S,10S,14R)-4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3C([C@@]45CCC[C@@H]4C[C@H]4CN[C@H](N)c6cccc5c64)=CN=C3C2)c1.
What is the InChIKey of (5R)-1-[3-[[3-[(1R,4S,10S,14R)-4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The InChIKey is AHMMLAHHPMALNF-VONLEWHHSA-O. The full InChI is InChI=1S/C38H48N4O4/c1-2-3-4-8-27(43)18-28(44)13-11-24-12-14-34(45)35(16-24)46-23-42-21-30-32(20-40-33(30)22-42)38-15-6-7-26(38)17-25-19-41-37(39)29-9-5-10-31(38)36(25)29/h5,9-10,12,14,16,20-21,25-27,37,41,43,45H,2-4,6-8,11,13,15,17-19,22-23,39H2,1H3/p+1/t25-,26+,27+,37-,38-/m0/s1.
What are the key properties of (5R)-1-[3-[[3-[(1R,4S,10S,14R)-4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
(5R)-1-[3-[[3-[(1R,4S,10S,14R)-4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one has a molecular weight of 625.83 g/mol, XLogP of 4.47, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[3-[[3-[(1R,4S,10S,14R)-4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-10-yl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is sourced from PubChem (CID 163117395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).