[(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

C32H56O15 — CID 124870815

IUPAC[(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
SMILESCC[C@@H](C)[C@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C32H56O15/c1-10-16(5)25(29(39)43-15-22(36)24(38)23(37)21(35)14-33)45-31(41)27(18(7)12-3)47-32(42)28(19(8)13-4)46-30(40)26(17(6)11-2)44-20(9)34/h16-19,21-28,33,35-38H,10-15H2,1-9H3/t16-,17+,18+,19+,21-,22+,23-,24+,25+,26+,27+,28+/m1/s1
InChIKeyBENIATCKWZLKMA-GBSIJBAPSA-N
MW680.78 g/mol
LogP0.82
Rot. Bonds22

About [(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

[(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 (PubChem CID 124870815) has the molecular formula C32H56O15 and a molecular weight of 680.78 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124870815
Molecular FormulaC32H56O15
Molecular Weight680.78 g/mol
Exact Mass680.36
IUPAC Name[(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
SMILESCC[C@@H](C)[C@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C32H56O15/c1-10-16(5)25(29(39)43-15-22(36)24(38)23(37)21(35)14-33)45-31(41)27(18(7)12-3)47-32(42)28(19(8)13-4)46-30(40)26(17(6)11-2)44-20(9)34/h16-19,21-28,33,35-38H,10-15H2,1-9H3/t16-,17+,18+,19+,21-,22+,23-,24+,25+,26+,27+,28+/m1/s1
InChIKeyBENIATCKWZLKMA-GBSIJBAPSA-N
XLogP0.82
TPSA232.65 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.78
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(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 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)-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
ethyl (2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoate
CID 118665846
[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409
(2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 25051954
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate
CID 54017889
[(2S,3R,4R,5R)-3-acetyloxy-2,4,5,6-tetrahydroxyhexyl] acetate
CID 102116227
2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate
CID 23018394
(2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 87468403

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@H](C)[C@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(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?
The InChIKey is BENIATCKWZLKMA-GBSIJBAPSA-N. The full InChI is InChI=1S/C32H56O15/c1-10-16(5)25(29(39)43-15-22(36)24(38)23(37)21(35)14-33)45-31(41)27(18(7)12-3)47-32(42)28(19(8)13-4)46-30(40)26(17(6)11-2)44-20(9)34/h16-19,21-28,33,35-38H,10-15H2,1-9H3/t16-,17+,18+,19+,21-,22+,23-,24+,25+,26+,27+,28+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 680.78 g/mol, XLogP of 0.82, 22 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124870815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).