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146450-83-1 molecular structure
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(1S,2S,6S,10R,11S,14S,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid

ChemBase ID: 305596
Molecular Formular: C35H52O6
Molecular Mass: 568.78378
Monoisotopic Mass: 568.37638938
SMILES and InChIs

SMILES:
C1[C@]2(C([C@H]3[C@](C1)([C@@H]1[C@@](CC3)([C@]3(C(=CC1)[C@H]1[C@@](CC3)([C@@H](CC(C1)(C)C)OC(=O)/C(=C\C)/C)C(=O)O)C)C)CO2)(C)C)O
Canonical SMILES:
C/C=C(\C(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CC[C@@](C1(C)C)(OC3)O)C)C(=O)O)/C
InChI:
InChI=1S/C35H52O6/c1-9-21(2)27(36)41-26-19-29(3,4)18-23-22-10-11-25-32(8,31(22,7)14-16-34(23,26)28(37)38)13-12-24-30(5,6)35(39)17-15-33(24,25)20-40-35/h9-10,23-26,39H,11-20H2,1-8H3,(H,37,38)/b21-9-/t23-,24-,25-,26+,31+,32+,33+,34-,35-/m0/s1
InChIKey:
RSKOPEQHBSFOLQ-OTHZFUNLSA-N

Cite this record

CBID:305596 http://www.chembase.cn/molecule-305596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,6S,10R,11S,14S,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
IUPAC Traditional name
(1S,2S,6S,10R,11S,14S,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
Synonyms
Camaric acid
CAS Number
146450-83-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02148
Data Source Data ID Price
BioBioPha
BBP02148 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4623423  H Acceptors
H Donor LogD (pH = 5.5) 5.9651446 
LogD (pH = 7.4) 4.2003045  Log P 7.0395064 
Molar Refractivity 158.8121 cm3 Polarizability 62.926292 Å3
Polar Surface Area 93.06 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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