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91095-51-1 molecular structure
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(1R,2R,4aS,6aS,6bR,8R,8aR,9R,10S,12aR,12bR,14bS)-1,8,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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: 304716
Molecular Formular: C30H48O6
Molecular Mass: 504.69852
Monoisotopic Mass: 504.34508926
SMILES and InChIs

SMILES:
C1[C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](C[C@H]2O)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C(=O)O)CC[C@H]([C@@]1(C)O)C)C)C)C)(C)CO)O
Canonical SMILES:
OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C
InChI:
InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-20-25(2)11-10-21(33)26(3,16-31)23(25)19(32)15-28(20,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21+,22-,23-,25-,26-,27-,28-,29-,30+/m1/s1
InChIKey:
HORZOECJYCGUOG-UHVFENMYSA-N

Cite this record

CBID:304716 http://www.chembase.cn/molecule-304716.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,4aS,6aS,6bR,8R,8aR,9R,10S,12aR,12bR,14bS)-1,8,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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
(1R,2R,4aS,6aS,6bR,8R,8aR,9R,10S,12aR,12bR,14bS)-1,8,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
Synonyms
3,6,19,23-Tetrahydroxy-12-ursen-28-oic acid
CAS Number
91095-51-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00973
Data Source Data ID Price
BioBioPha
BBP00973 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5518203  H Acceptors
H Donor LogD (pH = 5.5) 1.7616062 
LogD (pH = 7.4) -0.011600563  Log P 2.7550159 
Molar Refractivity 138.6703 cm3 Polarizability 55.100807 Å3
Polar Surface Area 118.22 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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PATENTS

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