(5R,7S)-1-[3-[[3-[(1R,4R,10R,14S)-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]-5,7-dihydroxydecan-3-one

C38H49N4O5+ — CID 163138410

IUPAC(5R,7S)-1-[3-[[3-[(1R,4R,10R,14S)-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]-5,7-dihydroxydecan-3-one
SMILESCCC[C@H](O)C[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/C38H48N4O5/c1-2-5-26(43)16-28(45)17-27(44)11-9-23-10-12-34(46)35(14-23)47-22-42-20-30-32(19-40-33(30)21-42)38-13-4-6-25(38)15-24-18-41-37(39)29-7-3-8-31(38)36(24)29/h3,7-8,10,12,14,19-20,24-26,28,37,41,43,45-46H,2,4-6,9,11,13,15-18,21-22,39H2,1H3/p+1/t24-,25-,26-,28+,37+,38+/m0/s1
InChIKeyIVXGVLVSWHKDBD-URSSDRGDSA-O
MW641.83 g/mol
LogP3.44
Rot. Bonds13

About (5R,7S)-1-[3-[[3-[(1R,4R,10R,14S)-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]-5,7-dihydroxydecan-3-one

(5R,7S)-1-[3-[[3-[(1R,4R,10R,14S)-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]-5,7-dihydroxydecan-3-one (PubChem CID 163138410) has the molecular formula C38H49N4O5+ and a molecular weight of 641.83 g/mol. Its IUPAC name is (5R,7S)-1-[3-[[3-[(1R,4R,10R,14S)-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]-5,7-dihydroxydecan-3-one.

Molecular Properties

Compound Name(5R,7S)-1-[3-[[3-[(1R,4R,10R,14S)-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]-5,7-dihydroxydecan-3-one
PubChem CID163138410
Molecular FormulaC38H49N4O5+
Molecular Weight641.83 g/mol
Exact Mass641.37
IUPAC Name(5R,7S)-1-[3-[[3-[(1R,4R,10R,14S)-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]-5,7-dihydroxydecan-3-one
SMILESCCC[C@H](O)C[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/C38H48N4O5/c1-2-5-26(43)16-28(45)17-27(44)11-9-23-10-12-34(46)35(14-23)47-22-42-20-30-32(19-40-33(30)21-42)38-13-4-6-25(38)15-24-18-41-37(39)29-7-3-8-31(38)36(24)29/h3,7-8,10,12,14,19-20,24-26,28,37,41,43,45-46H,2,4-6,9,11,13,15-18,21-22,39H2,1H3/p+1/t24-,25-,26-,28+,37+,38+/m0/s1
InChIKeyIVXGVLVSWHKDBD-URSSDRGDSA-O
XLogP3.44
TPSA141.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.83
LogP ≤ 53.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (5R,7S)-1-[3-[[3-[(1R,4R,10R,14S)-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]-5,7-dihydroxydecan-3-one with MolForge

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Related Compounds

1-[3-[[3-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163148621
(5R,7S)-1-[3-[[3-[1-[3-[(R)-amino-(2-phenylethylamino)methyl]phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163181095
9-cyclohexyl-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxynonan-3-one
CID 163158406
1-[3-[[3-(4-amino-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5(16),6,8-tetraen-10-yl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 162827024
(5R)-1-[3-[[3-[(2S,6R,12S)-12-amino-11-azapentacyclo[8.6.2.02,6.07,18.013,17]octadeca-1(16),7(18),9,13(17),14-pentaen-2-yl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 163119841
(5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 163151495
(5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one
CID 163182042
(4R,5R)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one
CID 163158173
1-[3-[[3-[[3-[amino-(2-phenylethylamino)methyl]phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163152589
(4R,5R)-1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one
CID 163138467
1-[3-[[3-[[3-[amino-(2-phenylethylamino)methyl]phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163133148
1-[3-[[3-[[5-(diaminomethyl)-2-(hydroxymethyl)phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163143374

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-[3-[[3-[(1R,4R,10R,14S)-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]-5,7-dihydroxydecan-3-one?
The IUPAC name of (5R,7S)-1-[3-[[3-[(1R,4R,10R,14S)-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]-5,7-dihydroxydecan-3-one (CID 163138410) is (5R,7S)-1-[3-[[3-[(1R,4R,10R,14S)-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]-5,7-dihydroxydecan-3-one.
What is the SMILES notation for (5R,7S)-1-[3-[[3-[(1R,4R,10R,14S)-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]-5,7-dihydroxydecan-3-one?
The canonical SMILES for (5R,7S)-1-[3-[[3-[(1R,4R,10R,14S)-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]-5,7-dihydroxydecan-3-one is CCC[C@H](O)C[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,7S)-1-[3-[[3-[(1R,4R,10R,14S)-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]-5,7-dihydroxydecan-3-one?
The InChIKey is IVXGVLVSWHKDBD-URSSDRGDSA-O. The full InChI is InChI=1S/C38H48N4O5/c1-2-5-26(43)16-28(45)17-27(44)11-9-23-10-12-34(46)35(14-23)47-22-42-20-30-32(19-40-33(30)21-42)38-13-4-6-25(38)15-24-18-41-37(39)29-7-3-8-31(38)36(24)29/h3,7-8,10,12,14,19-20,24-26,28,37,41,43,45-46H,2,4-6,9,11,13,15-18,21-22,39H2,1H3/p+1/t24-,25-,26-,28+,37+,38+/m0/s1.
What are the key properties of (5R,7S)-1-[3-[[3-[(1R,4R,10R,14S)-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]-5,7-dihydroxydecan-3-one?
(5R,7S)-1-[3-[[3-[(1R,4R,10R,14S)-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]-5,7-dihydroxydecan-3-one has a molecular weight of 641.83 g/mol, XLogP of 3.44, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-[3-[[3-[(1R,4R,10R,14S)-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]-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 163138410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).