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260393-05-3 molecular structure
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(1R,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,6a,6b,9,9,12a-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: 304653
Molecular Formular: C39H54O6
Molecular Mass: 618.84246
Monoisotopic Mass: 618.39203945
SMILES and InChIs

SMILES:
C1[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)COC(=O)/C=C/c1ccc(cc1)O)C)C)C)(C)C)O
Canonical SMILES:
O=C(/C=C/c1ccc(cc1)O)OC[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)CC[C@@H](C1(C)C)O)C(=O)O
InChI:
InChI=1S/C39H54O6/c1-24-26(23-45-32(42)14-9-25-7-10-27(40)11-8-25)15-20-39(34(43)44)22-21-37(5)28(33(24)39)12-13-30-36(4)18-17-31(41)35(2,3)29(36)16-19-38(30,37)6/h7-12,14,24,26,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9+/t24-,26-,29-,30+,31-,33-,36-,37+,38+,39-/m0/s1
InChIKey:
KZEFHUMSFIGJBU-BFDBMYDBSA-N

Cite this record

CBID:304653 http://www.chembase.cn/molecule-304653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,6a,6b,9,9,12a-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,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Synonyms
Zamanic acid
CAS Number
260393-05-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00893
Data Source Data ID Price
BioBioPha
BBP00893 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.486317  H Acceptors
H Donor LogD (pH = 5.5) 6.900828 
LogD (pH = 7.4) 5.1290865  Log P 7.953406 
Molar Refractivity 177.0983 cm3 Polarizability 69.54435 Å3
Polar Surface Area 104.06 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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