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111466-62-7 molecular structure
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(2S)-1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate

ChemBase ID: 175922
Molecular Formular: C29H53NO5
Molecular Mass: 495.73482
Monoisotopic Mass: 495.3923738
SMILES and InChIs

SMILES:
C1(=O)[C@@H]([C@H](O1)C[C@@H](OC(=O)[C@H](CC(C)C)NC=O)CCCCCCCCCCC)CCCCCC
Canonical SMILES:
CCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChI:
InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25+,26-,27+/m0/s1
InChIKey:
AHLBNYSZXLDEJQ-YYGZZXRFSA-N

Cite this record

CBID:175922 http://www.chembase.cn/molecule-175922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate
IUPAC Traditional name
(2S)-1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate
Synonyms
[2R-[2α(S*),3β]]-N-Formyl-L-leucine 1-[(3-Hexyl-4-oxo-2-oxetanyl)methyl]dodecyl Ester
(S,S,R,R)-Orlistat
CAS Number
111466-62-7
PubChem SID
164231832
PubChem CID
11145466

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O686490 external link Add to cart
PubChem 11145466 external link
Data Source Data ID Price
TRC
O686490 external link Add to cart Please log in.
Data Source Data ID
PubChem 11145466 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.743767  H Acceptors
H Donor LogD (pH = 5.5) 8.106578 
LogD (pH = 7.4) 8.106576  Log P 8.106578 
Molar Refractivity 139.9443 cm3 Polarizability 56.149376 Å3
Polar Surface Area 81.7 Å2 Rotatable Bonds 23 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O686490 external link
Orlistat isomer. Used in the asymmetric synthesis of Orlistat (O686500).

REFERENCES

REFERENCES

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  • • Barbier, P., et al.: Helv. Chimica Acta, 70, 196 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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