[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate

C24H44O12 — CID 38356700

IUPAC[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate
SMILESCC[C@H](C)[C@H](O)C(=O)O[C@H](C(=O)O[C@H](C(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C24H44O12/c1-7-12(4)17(28)22(31)35-21(14(6)9-3)24(33)36-20(13(5)8-2)23(32)34-11-16(27)19(30)18(29)15(26)10-25/h12-21,25-30H,7-11H2,1-6H3/t12-,13-,14-,15-,16+,17-,18-,19+,20-,21-/m0/s1
InChIKeyUCAFTLMODRRASO-YDDPAIGBSA-N
MW524.60 g/mol
LogP-0.71
Rot. Bonds17

About [(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate

[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate (PubChem CID 38356700) has the molecular formula C24H44O12 and a molecular weight of 524.60 g/mol. Its IUPAC name is [(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate.

Molecular Properties

Compound Name[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate
PubChem CID38356700
Molecular FormulaC24H44O12
Molecular Weight524.60 g/mol
Exact Mass524.28
IUPAC Name[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate
SMILESCC[C@H](C)[C@H](O)C(=O)O[C@H](C(=O)O[C@H](C(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C24H44O12/c1-7-12(4)17(28)22(31)35-21(14(6)9-3)24(33)36-20(13(5)8-2)23(32)34-11-16(27)19(30)18(29)15(26)10-25/h12-21,25-30H,7-11H2,1-6H3/t12-,13-,14-,15-,16+,17-,18-,19+,20-,21-/m0/s1
InChIKeyUCAFTLMODRRASO-YDDPAIGBSA-N
XLogP-0.71
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 5-0.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate with MolForge

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Related Compounds

[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-[(2S,3R)-3-methyl-1-oxo-1-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate
CID 124826410
[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
CID 51693641
[3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate
CID 146115920
[(2S)-3-methyl-1-[(2S,3R)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxobutan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate
CID 162823331
[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-[(2S,3R)-3-methyl-1-oxo-1-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-acetyloxy-3-methylpentanoate
CID 124870815
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate
CID 54017889
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate
CID 23018394
[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409
propan-2-yl (3R)-2-hydroxy-3-methylpentanoate
CID 174795059
(2R,3R,4R)-3,4,5-trihydroxy-2-[(2S,3R)-2,3,4-trihydroxybutanoyl]oxypentanoic acid
CID 90765048
2-(2-hydroxy-3-methylpentanoyl)oxy-3-methylbutanoic acid
CID 57022822

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate?
The IUPAC name of [(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate (CID 38356700) is [(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate.
What is the SMILES notation for [(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate?
The canonical SMILES for [(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate is CC[C@H](C)[C@H](O)C(=O)O[C@H](C(=O)O[C@H](C(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](C)CC)[C@@H](C)CC.
What is the InChIKey of [(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate?
The InChIKey is UCAFTLMODRRASO-YDDPAIGBSA-N. The full InChI is InChI=1S/C24H44O12/c1-7-12(4)17(28)22(31)35-21(14(6)9-3)24(33)36-20(13(5)8-2)23(32)34-11-16(27)19(30)18(29)15(26)10-25/h12-21,25-30H,7-11H2,1-6H3/t12-,13-,14-,15-,16+,17-,18-,19+,20-,21-/m0/s1.
What are the key properties of [(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate?
[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate has a molecular weight of 524.60 g/mol, XLogP of -0.71, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate is sourced from PubChem (CID 38356700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).