Home > Compound List > Compound details
1449-05-4 molecular structure
click picture or here to close

10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

ChemBase ID: 105943
Molecular Formular: C30H46O4
Molecular Mass: 470.68384
Monoisotopic Mass: 470.33960995
SMILES and InChIs

SMILES:
CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(=O)O
Canonical SMILES:
O=C1C=C2C3CC(C)(CCC3(C)CCC2(C2(C1C1(C)CCC(C(C1CC2)(C)C)O)C)C)C(=O)O
InChI:
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)
InChIKey:
MPDGHEJMBKOTSU-UHFFFAOYSA-N

Cite this record

CBID:105943 http://www.chembase.cn/molecule-105943.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
IUPAC Traditional name
enoxolone
Synonyms
3β-Hydroxy-11-oxo-18α,20β-olean-12-en-29-oic acid
18α-GLYCYRRHETINIC ACID
3β-Hydroxy-11-oxo-18 β, 20 β-olean-12-en-29-oic acid
18β-GLYCYRRHETINIC ACID
GLYCYRRHETIC ACID
CAS Number
1449-05-4
471-53-4
EC Number
215-907-9
207-444-6
PubChem SID
162092629
PubChem CID
3230

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3230 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4443316  H Acceptors
H Donor LogD (pH = 5.5) 4.940498 
LogD (pH = 7.4) 3.1778886  Log P 6.031328 
Molar Refractivity 134.2685 cm3 Polarizability 53.29785 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
292°C expand Show data source
325-333°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
RK0180000 expand Show data source
RK0190000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Purity
~95% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05213558 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02195209 external link
Crystalline
Purity: ~95%

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle