(2R,3R,4R,5R)-N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

C22H33NO13 — CID 10529940

IUPAC(2R,3R,4R,5R)-N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
SMILESO=C(NCc1ccc(C2OCCO2)cc1)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
InChIInChI=1S/C22H33NO13/c24-8-12(26)19(36-22-18(31)15(28)14(27)13(9-25)35-22)16(29)17(30)20(32)23-7-10-1-3-11(4-2-10)21-33-5-6-34-21/h1-4,12-19,21-22,24-31H,5-9H2,(H,23,32)/t12-,13-,14+,15+,16-,17-,18-,19-,22+/m1/s1
InChIKeyMVHDLGZFGLOUBE-PETUUUQTSA-N
MW519.50 g/mol
LogP-4.39
Rot. Bonds11

About (2R,3R,4R,5R)-N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

(2R,3R,4R,5R)-N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (PubChem CID 10529940) has the molecular formula C22H33NO13 and a molecular weight of 519.50 g/mol. Its IUPAC name is (2R,3R,4R,5R)-N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.

Molecular Properties

Compound Name(2R,3R,4R,5R)-N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
PubChem CID10529940
Molecular FormulaC22H33NO13
Molecular Weight519.50 g/mol
Exact Mass519.20
IUPAC Name(2R,3R,4R,5R)-N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
SMILESO=C(NCc1ccc(C2OCCO2)cc1)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
InChIInChI=1S/C22H33NO13/c24-8-12(26)19(36-22-18(31)15(28)14(27)13(9-25)35-22)16(29)17(30)20(32)23-7-10-1-3-11(4-2-10)21-33-5-6-34-21/h1-4,12-19,21-22,24-31H,5-9H2,(H,23,32)/t12-,13-,14+,15+,16-,17-,18-,19-,22+/m1/s1
InChIKeyMVHDLGZFGLOUBE-PETUUUQTSA-N
XLogP-4.39
TPSA227.86 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 5-4.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze (2R,3R,4R,5R)-N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide with MolForge

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Related Compounds

(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(2-hydroxyethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 101015734
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-[8-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]octyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 11765973
N-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 59715556
2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 45107579
(2S,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 134715556
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 90472389
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-nonadecyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 176616141
N-dodecyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 85323955
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-tetradecyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 102021980
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 77418109
(2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 142036976
N-(1-dodecylsulfanyl-2-methylpropan-2-yl)-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide
CID 71719658

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The IUPAC name of (2R,3R,4R,5R)-N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (CID 10529940) is (2R,3R,4R,5R)-N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.
What is the SMILES notation for (2R,3R,4R,5R)-N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The canonical SMILES for (2R,3R,4R,5R)-N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is O=C(NCc1ccc(C2OCCO2)cc1)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5R)-N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The InChIKey is MVHDLGZFGLOUBE-PETUUUQTSA-N. The full InChI is InChI=1S/C22H33NO13/c24-8-12(26)19(36-22-18(31)15(28)14(27)13(9-25)35-22)16(29)17(30)20(32)23-7-10-1-3-11(4-2-10)21-33-5-6-34-21/h1-4,12-19,21-22,24-31H,5-9H2,(H,23,32)/t12-,13-,14+,15+,16-,17-,18-,19-,22+/m1/s1.
What are the key properties of (2R,3R,4R,5R)-N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
(2R,3R,4R,5R)-N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide has a molecular weight of 519.50 g/mol, XLogP of -4.39, 11 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is sourced from PubChem (CID 10529940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).