Home > Compound List > Compound details
5356-56-9 molecular structure
click picture or here to close

(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate

ChemBase ID: 305674
Molecular Formular: C32H50O3
Molecular Mass: 482.7376
Monoisotopic Mass: 482.37599546
SMILES and InChIs

SMILES:
C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1=O)[C@H]1[C@](CC2)(C)CCC(C1)(C)C)C)C)C)(C)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C
InChI:
InChI=1S/C32H50O3/c1-20(33)35-25-11-12-30(7)24(28(25,4)5)10-13-32(9)26(30)23(34)18-21-22-19-27(2,3)14-15-29(22,6)16-17-31(21,32)8/h18,22,24-26H,10-17,19H2,1-9H3/t22-,24-,25-,26+,29+,30-,31+,32+/m0/s1
InChIKey:
SOINDUWJQBFDIH-BJFAYYBWSA-N

Cite this record

CBID:305674 http://www.chembase.cn/molecule-305674.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate
IUPAC Traditional name
(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl acetate
Synonyms
3β-Acetoxyolean-12-en-11-one
β-Amyrenonol acetate
CAS Number
5356-56-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02248
Data Source Data ID Price
BioBioPha
BBP02248 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.280761  LogD (pH = 7.4) 7.280761 
Log P 7.280761  Molar Refractivity 141.7028 cm3
Polarizability 56.62836 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder 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