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209977-55-9 molecular structure
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prop-2-en-1-yl N-[(4R,5S)-2,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]carbamate

ChemBase ID: 159699
Molecular Formular: C16H27NO12
Molecular Mass: 425.38508
Monoisotopic Mass: 425.15332531
SMILES and InChIs

SMILES:
[C@H]1([C@@H](C([C@@H](OC1CO)O[C@H]1[C@@H](C(C(OC1CO)O)NC(=O)OCC=C)O)O)O)O
Canonical SMILES:
C=CCOC(=O)NC1C(O)OC([C@H]([C@@H]1O)O[C@@H]1OC(CO)[C@@H]([C@@H](C1O)O)O)CO
InChI:
InChI=1S/C16H27NO12/c1-2-3-26-16(25)17-8-10(21)13(7(5-19)27-14(8)24)29-15-12(23)11(22)9(20)6(4-18)28-15/h2,6-15,18-24H,1,3-5H2,(H,17,25)/t6?,7?,8?,9-,10+,11-,12?,13+,14?,15-/m0/s1
InChIKey:
BYVZAAFFTWSDID-FCXCNZGJSA-N

Cite this record

CBID:159699 http://www.chembase.cn/molecule-159699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
prop-2-en-1-yl N-[(4R,5S)-2,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]carbamate
IUPAC Traditional name
prop-2-en-1-yl N-[(4R,5S)-2,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]carbamate
Synonyms
2-Deoxy-4-O-β-D-galactopyranosyl-2-[[(2-propenyloxy)carbonyl]amino]-D-glucose
N-Allyloxycarbonyl-β-lactosamine
CAS Number
209977-55-9
PubChem SID
162253834
PubChem CID
46780127

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A561500 external link Add to cart
PubChem 46780127 external link
Data Source Data ID Price
TRC
A561500 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780127 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.580158  H Acceptors 11 
H Donor LogD (pH = 5.5) -3.6408694 
LogD (pH = 7.4) -3.6408978  Log P -3.6408691 
Molar Refractivity 90.2243 cm3 Polarizability 37.337433 Å3
Polar Surface Area 207.63 Å2 Rotatable Bonds
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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