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52213-27-1 molecular structure
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(1S,2R,4aS,6aS,6bR,8aR,10S,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: 304452
Molecular Formular: C30H48O4
Molecular Mass: 472.69972
Monoisotopic Mass: 472.35526002
SMILES and InChIs

SMILES:
[C@@H]1([C@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C(=O)O)CC[C@H]([C@@H]1C)C)C)C)C)(C)C)O)O
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-RFMFWNHYSA-N

Cite this record

CBID:304452 http://www.chembase.cn/molecule-304452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,4aS,6aS,6bR,8aR,10S,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,10S,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
2,3-Dihydroxyurs-12-en-28-oic acid
3-Epicorosolic acid
CAS Number
52213-27-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00640
Data Source Data ID Price
BioBioPha
BBP00640 Please log in.
Data Source Data ID

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 Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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