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4547-24-4 molecular structure
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(1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

ChemBase ID: 126711
Molecular Formular: C30H48O4
Molecular Mass: 472.69972
Monoisotopic Mass: 472.35526002
SMILES and InChIs

SMILES:
O=C(O)[C@]12[C@H](C3=CC[C@H]4[C@](CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)C5(C)C)(C)[C@]3(C)CC1)[C@@H](C)[C@H](C)CC2
Canonical SMILES:
C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O
InChI:
InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
InChIKey:
HFGSQOYIOKBQOW-ZSDYHTTISA-N

Cite this record

CBID:126711 http://www.chembase.cn/molecule-126711.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
IUPAC Traditional name
(1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Synonyms
glucosol
corsolic acid
colosic acid
2alpha-Hydroxyursolic acid
Corosolic acid
2-Hydroxyursolic acid
Corosolic acid
CAS Number
4547-24-4
PubChem SID
162221039
PubChem CID
6918774
Chemspider ID
5293965
Wikipedia Title
Corosolic_acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
BioBioPha
BBP00116 Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7441254  H Acceptors
H Donor LogD (pH = 5.5) 4.681558 
LogD (pH = 7.4) 2.9045994  Log P 5.5069017 
Molar Refractivity 135.0595 cm3 Polarizability 53.8447 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
96.0 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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