Home > Compound List > Compound details
81263-97-0 molecular structure
click picture or here to close

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,3R,4S,5R,9S,10S,11S)-3,11-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

ChemBase ID: 305071
Molecular Formular: C26H38O10
Molecular Mass: 510.57392
Monoisotopic Mass: 510.24649742
SMILES and InChIs

SMILES:
C1C[C@]([C@@H]2[C@@](C1)([C@H]1[C@]3(C[C@H]2O)C(=O)C(=C)[C@@H](C[C@@H]1O)C3)C)(C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C
Canonical SMILES:
OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2[C@H](O)C[C@]24[C@H]3[C@@H](O)C[C@@H](C2)C(=C)C4=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C26H38O10/c1-11-12-7-13(28)20-24(2)5-4-6-25(3,19(24)14(29)9-26(20,8-12)21(11)33)23(34)36-22-18(32)17(31)16(30)15(10-27)35-22/h12-20,22,27-32H,1,4-10H2,2-3H3/t12?,13-,14+,15+,16+,17-,18+,19-,20-,22-,24+,25+,26-/m0/s1
InChIKey:
OIMCIPSRGXJJFP-BFOGFBOLSA-N

Cite this record

CBID:305071 http://www.chembase.cn/molecule-305071.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,3R,4S,5R,9S,10S,11S)-3,11-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
IUPAC Traditional name
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,3R,4S,5R,9S,10S,11S)-3,11-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Synonyms
ent-6,11-Dihydroxy-15-oxokaur-16-en -19-oic acid β-D-glucopyranosyl ester
CAS Number
81263-97-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01457
Data Source Data ID Price
BioBioPha
BBP01457 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.1943  H Acceptors
H Donor LogD (pH = 5.5) -0.233116 
LogD (pH = 7.4) -0.23312289  Log P -0.23311593 
Molar Refractivity 123.7248 cm3 Polarizability 50.171875 Å3
Polar Surface Area 173.98 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Cryst. expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle