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508-04-3 molecular structure
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(3S,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicen-3-ol

ChemBase ID: 304278
Molecular Formular: C30H50O
Molecular Mass: 426.7174
Monoisotopic Mass: 426.38616622
SMILES and InChIs

SMILES:
C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=C3[C@](CC2)(C)CCC(C3)(C)C)CC1)C)C)C)(C)C)O
Canonical SMILES:
O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)CC[C@@]3(CC[C@@]12C)C)C)C
InChI:
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28-,29+,30+/m0/s1
InChIKey:
JOCIRBSYAYKMEF-YDPPSCFKSA-N

Cite this record

CBID:304278 http://www.chembase.cn/molecule-304278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicen-3-ol
IUPAC Traditional name
delta-amyrin
Synonyms
delta-Amyrin
13(18)-Oleanen-3-ol
CAS Number
508-04-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00416
Data Source Data ID Price
BioBioPha
BBP00416 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.489433  H Acceptors
H Donor LogD (pH = 5.5) 7.359483 
LogD (pH = 7.4) 7.3594832  Log P 7.3594832 
Molar Refractivity 131.6407 cm3 Polarizability 52.777435 Å3
Polar Surface Area 20.23 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

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PATENTS

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