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631-69-6 molecular structure
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(3R,4R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

ChemBase ID: 162702
Molecular Formular: C30H48O3
Molecular Mass: 456.70032
Monoisotopic Mass: 456.3603454
SMILES and InChIs

SMILES:
C1C[C@H]([C@](C2[C@]1([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CC[C@H]([C@@H]1C)C)C)C)C)C)(C)C(=O)O)O
Canonical SMILES:
C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CC[C@H]([C@]1(C)C(=O)O)O)C
InChI:
InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22?,23-,24+,26-,27-,28-,29-,30-/m1/s1
InChIKey:
NBGQZFQREPIKMG-AKOQEMLPSA-N

Cite this record

CBID:162702 http://www.chembase.cn/molecule-162702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
IUPAC Traditional name
(3R,4R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
Synonyms
(3α,4β)-3-Hydroxyurs-12-en-23-oic Acid
β-Boswellic Acid
CAS Number
631-69-6
PubChem SID
162256837
PubChem CID
46783539

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B676500 external link Add to cart
PubChem 46783539 external link
Data Source Data ID Price
TRC
B676500 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783539 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5676003  H Acceptors
H Donor LogD (pH = 5.5) 5.6025105 
LogD (pH = 7.4) 3.8282661  Log P 6.581805 
Molar Refractivity 133.698 cm3 Polarizability 53.23124 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
220-223°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B676500 external link
The principal constitutents of frankincense (olibanum). A specific, nonredox inhibitor of 5-lipoxygenase used to treat inflammation.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Zhang, Y., et al.: Bioorg. Med. Chem., 16, 8697 (2008)
  • • Siemoneit, U., et al.: Eur. J. Pharmacol., 606, 246 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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