[(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate

C42H79NO11 — CID 171353368

IUPAC[(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate
SMILESCCCCCCC[C@@H](CC(=O)N[C@H](CO)CC(C)C)OC(=O)C[C@H](CCCCCCC)OC(=O)C[C@H](CCCCCCC)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C42H79NO11/c1-7-10-13-16-19-22-33(26-36(45)43-32(29-44)25-30(4)5)52-37(46)27-34(23-20-17-14-11-8-2)53-38(47)28-35(24-21-18-15-12-9-3)54-42-41(50)40(49)39(48)31(6)51-42/h30-35,39-42,44,48-50H,7-29H2,1-6H3,(H,43,45)/t31-,32-,33-,34-,35-,39-,40+,41+,42-/m0/s1
InChIKeyBAXSYGWGGUMDOD-WBSPHXQMSA-N
MW774.09 g/mol
LogP6.80
Rot. Bonds32

About [(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate

[(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate (PubChem CID 171353368) has the molecular formula C42H79NO11 and a molecular weight of 774.09 g/mol. Its IUPAC name is [(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate.

Molecular Properties

Compound Name[(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate
PubChem CID171353368
Molecular FormulaC42H79NO11
Molecular Weight774.09 g/mol
Exact Mass773.57
IUPAC Name[(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate
SMILESCCCCCCC[C@@H](CC(=O)N[C@H](CO)CC(C)C)OC(=O)C[C@H](CCCCCCC)OC(=O)C[C@H](CCCCCCC)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C42H79NO11/c1-7-10-13-16-19-22-33(26-36(45)43-32(29-44)25-30(4)5)52-37(46)27-34(23-20-17-14-11-8-2)53-38(47)28-35(24-21-18-15-12-9-3)54-42-41(50)40(49)39(48)31(6)51-42/h30-35,39-42,44,48-50H,7-29H2,1-6H3,(H,43,45)/t31-,32-,33-,34-,35-,39-,40+,41+,42-/m0/s1
InChIKeyBAXSYGWGGUMDOD-WBSPHXQMSA-N
XLogP6.80
TPSA181.08 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.09
LogP ≤ 56.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate with MolForge

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Related Compounds

[(6E,8E)-1-[1-[[3-hydroxy-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodeca-6,8-dien-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate
CID 145379959
3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid
CID 163429661
(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid
CID 155058698
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid
CID 101420107
3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid
CID 163115320
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 58546576
3-[3-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 129094958
3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 90167608
propan-2-yl 3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxydecanoate
CID 177245718
3-[3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxydecanoyloxy]decanoate
CID 53262312
3-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxydecanoyloxy]decanoic acid;(2R,3R,4S,5S,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174931355
(3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid
CID 164709148

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate?
The IUPAC name of [(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate (CID 171353368) is [(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate.
What is the SMILES notation for [(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate?
The canonical SMILES for [(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate is CCCCCCC[C@@H](CC(=O)N[C@H](CO)CC(C)C)OC(=O)C[C@H](CCCCCCC)OC(=O)C[C@H](CCCCCCC)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate?
The InChIKey is BAXSYGWGGUMDOD-WBSPHXQMSA-N. The full InChI is InChI=1S/C42H79NO11/c1-7-10-13-16-19-22-33(26-36(45)43-32(29-44)25-30(4)5)52-37(46)27-34(23-20-17-14-11-8-2)53-38(47)28-35(24-21-18-15-12-9-3)54-42-41(50)40(49)39(48)31(6)51-42/h30-35,39-42,44,48-50H,7-29H2,1-6H3,(H,43,45)/t31-,32-,33-,34-,35-,39-,40+,41+,42-/m0/s1.
What are the key properties of [(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate?
[(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate has a molecular weight of 774.09 g/mol, XLogP of 6.80, 32 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate is sourced from PubChem (CID 171353368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).