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151334-06-4 molecular structure
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(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,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: 306059
Molecular Formular: C39H54O5
Molecular Mass: 602.84306
Monoisotopic Mass: 602.39712483
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)CCC(C1)(C)C)C)C)C)(C)C)OC(=O)/C=C/c1ccc(cc1)O
Canonical SMILES:
O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)/C=C/c1ccc(cc1)O
InChI:
InChI=1S/C39H54O5/c1-34(2)20-22-39(33(42)43)23-21-37(6)27(28(39)24-34)13-14-30-36(5)18-17-31(35(3,4)29(36)16-19-38(30,37)7)44-32(41)15-10-25-8-11-26(40)12-9-25/h8-13,15,28-31,40H,14,16-24H2,1-7H3,(H,42,43)/b15-10+/t28-,29-,30+,31-,36-,37+,38+,39-/m0/s1
InChIKey:
PSKOYUFGDWKJBO-CEDKKCENSA-N

Cite this record

CBID:306059 http://www.chembase.cn/molecule-306059.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,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
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
Synonyms
3-O-p-Coumaroyloleanolic acid
CAS Number
151334-06-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02769
Data Source Data ID Price
BioBioPha
BBP02769 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7442493  H Acceptors
H Donor LogD (pH = 5.5) 8.499874 
LogD (pH = 7.4) 6.718665  Log P 9.325159 
Molar Refractivity 175.1731 cm3 Polarizability 68.92939 Å3
Polar Surface Area 83.83 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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