[(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

C29H52O14 — CID 162823331

IUPAC[(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
SMILESCC[C@@H](C)[C@H](OC(=O)C(OC(=O)[C@@H](O)[C@@H](C)CC)C(C)C)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
InChIInChI=1S/C29H52O14/c1-9-15(6)20(33)26(36)41-23(14(4)5)28(38)43-25(17(8)11-3)29(39)42-24(16(7)10-2)27(37)40-13-19(32)22(35)21(34)18(31)12-30/h14-25,30-35H,9-13H2,1-8H3/t15-,16-,17+,18+,19-,20-,21+,22-,23?,24-,25-/m0/s1
InChIKeySOSDRFRLMZEJSN-IWQJGAIESA-N
MW624.72 g/mol
LogP-0.14
Rot. Bonds20

About [(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

[(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 (PubChem CID 162823331) has the molecular formula C29H52O14 and a molecular weight of 624.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162823331
Molecular FormulaC29H52O14
Molecular Weight624.72 g/mol
Exact Mass624.34
IUPAC Name[(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
SMILESCC[C@@H](C)[C@H](OC(=O)C(OC(=O)[C@@H](O)[C@@H](C)CC)C(C)C)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
InChIInChI=1S/C29H52O14/c1-9-15(6)20(33)26(36)41-23(14(4)5)28(38)43-25(17(8)11-3)29(39)42-24(16(7)10-2)27(37)40-13-19(32)22(35)21(34)18(31)12-30/h14-25,30-35H,9-13H2,1-8H3/t15-,16-,17+,18+,19-,20-,21+,22-,23?,24-,25-/m0/s1
InChIKeySOSDRFRLMZEJSN-IWQJGAIESA-N
XLogP-0.14
TPSA226.58 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.72
LogP ≤ 5-0.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[(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
[(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,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
2-(2-hydroxy-3-methylpentanoyl)oxy-3-methylbutanoic acid
CID 57022822
[(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
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate
CID 166926018

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@H](C)[C@H](OC(=O)C(OC(=O)[C@@H](O)[C@@H](C)CC)C(C)C)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.
What is the InChIKey of [(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?
The InChIKey is SOSDRFRLMZEJSN-IWQJGAIESA-N. The full InChI is InChI=1S/C29H52O14/c1-9-15(6)20(33)26(36)41-23(14(4)5)28(38)43-25(17(8)11-3)29(39)42-24(16(7)10-2)27(37)40-13-19(32)22(35)21(34)18(31)12-30/h14-25,30-35H,9-13H2,1-8H3/t15-,16-,17+,18+,19-,20-,21+,22-,23?,24-,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 624.72 g/mol, XLogP of -0.14, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162823331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).