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55497-79-5 molecular structure
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(4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-6a-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,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: 305425
Molecular Formular: C39H54O7
Molecular Mass: 634.84186
Monoisotopic Mass: 634.38695407
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)COC(=O)/C=C/c1ccc(c(c1)O)O)C)C)(C)C)O
Canonical SMILES:
O=C(OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)CC(CC3)(C)C)C(=O)O)/C=C/c1ccc(c(c1)O)O
InChI:
InChI=1S/C39H54O7/c1-34(2)17-18-38(33(44)45)19-20-39(23-46-32(43)12-8-24-7-10-27(40)28(41)21-24)25(26(38)22-34)9-11-30-36(5)15-14-31(42)35(3,4)29(36)13-16-37(30,39)6/h7-10,12,21,26,29-31,40-42H,11,13-20,22-23H2,1-6H3,(H,44,45)/b12-8+/t26-,29-,30+,31-,36-,37+,38-,39-/m0/s1
InChIKey:
IZCSLJUDQLFLNO-YYGQYJBBSA-N

Cite this record

CBID:305425 http://www.chembase.cn/molecule-305425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-6a-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,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
(4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-6a-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
Synonyms
Myriceric acid B
CAS Number
55497-79-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01911
Data Source Data ID Price
BioBioPha
BBP01911 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.486448  H Acceptors
H Donor LogD (pH = 5.5) 6.6883364 
LogD (pH = 7.4) 4.9142685  Log P 7.7408223 
Molar Refractivity 178.9287 cm3 Polarizability 70.15321 Å3
Polar Surface Area 124.29 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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