(5R,7S)-5,7-dihydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-6H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]decan-3-one

C28H40N2O5 — CID 163165614

IUPAC(5R,7S)-5,7-dihydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-6H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]decan-3-one
SMILESCCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2CC3=NC=CC3=C2CCC(C)C)c1
InChIInChI=1S/C28H40N2O5/c1-4-5-21(31)15-23(33)16-22(32)9-7-20-8-11-27(34)28(14-20)35-18-30-17-25-24(12-13-29-25)26(30)10-6-19(2)3/h8,11-14,19,21,23,31,33-34H,4-7,9-10,15-18H2,1-3H3/t21-,23+/m0/s1
InChIKeySPDXICUZPRACRM-JTHBVZDNSA-N
MW484.64 g/mol
LogP4.51
Rot. Bonds15

About (5R,7S)-5,7-dihydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-6H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]decan-3-one

(5R,7S)-5,7-dihydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-6H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]decan-3-one (PubChem CID 163165614) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is (5R,7S)-5,7-dihydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-6H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]decan-3-one.

Molecular Properties

Compound Name(5R,7S)-5,7-dihydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-6H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]decan-3-one
PubChem CID163165614
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Name(5R,7S)-5,7-dihydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-6H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]decan-3-one
SMILESCCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2CC3=NC=CC3=C2CCC(C)C)c1
InChIInChI=1S/C28H40N2O5/c1-4-5-21(31)15-23(33)16-22(32)9-7-20-8-11-27(34)28(14-20)35-18-30-17-25-24(12-13-29-25)26(30)10-6-19(2)3/h8,11-14,19,21,23,31,33-34H,4-7,9-10,15-18H2,1-3H3/t21-,23+/m0/s1
InChIKeySPDXICUZPRACRM-JTHBVZDNSA-N
XLogP4.51
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5R,7S)-5,7-dihydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-6H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]decan-3-one with MolForge

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Related Compounds

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
5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]-8-(1-methylcyclopentyl)octan-3-one
CID 163135678
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
(5R)-5-hydroxy-1-[4-hydroxy-3-(3-phenylpropoxy)phenyl]octan-3-one
CID 163100079
9-cyclohexyl-5-hydroxy-1-[4-hydroxy-3-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethoxy)phenyl]nonan-3-one
CID 163128363
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
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
(5R,7S)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 162941763
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
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
(5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one
CID 162837321
5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one
CID 163175349

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5,7-dihydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-6H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]decan-3-one?
The IUPAC name of (5R,7S)-5,7-dihydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-6H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]decan-3-one (CID 163165614) is (5R,7S)-5,7-dihydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-6H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]decan-3-one.
What is the SMILES notation for (5R,7S)-5,7-dihydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-6H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]decan-3-one?
The canonical SMILES for (5R,7S)-5,7-dihydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-6H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]decan-3-one is CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2CC3=NC=CC3=C2CCC(C)C)c1.
What is the InChIKey of (5R,7S)-5,7-dihydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-6H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]decan-3-one?
The InChIKey is SPDXICUZPRACRM-JTHBVZDNSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-4-5-21(31)15-23(33)16-22(32)9-7-20-8-11-27(34)28(14-20)35-18-30-17-25-24(12-13-29-25)26(30)10-6-19(2)3/h8,11-14,19,21,23,31,33-34H,4-7,9-10,15-18H2,1-3H3/t21-,23+/m0/s1.
What are the key properties of (5R,7S)-5,7-dihydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-6H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]decan-3-one?
(5R,7S)-5,7-dihydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-6H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]decan-3-one has a molecular weight of 484.64 g/mol, XLogP of 4.51, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5,7-dihydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-6H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]decan-3-one is sourced from PubChem (CID 163165614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).