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1449-05-4 molecular structure
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(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bS)-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: 130616
Molecular Formular: C30H46O4
Molecular Mass: 470.68384
Monoisotopic Mass: 470.33960995
SMILES and InChIs

SMILES:
CC1([C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C(=O)C=C2[C@]1(CC[C@@]1([C@@H]2C[C@](CC1)(C(=O)O)C)C)C)C)C)O)C
Canonical SMILES:
O=C1C=C2[C@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(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)/t19-,21+,22+,23-,26-,27+,28+,29-,30-/m1/s1
InChIKey:
MPDGHEJMBKOTSU-PMTKVOBESA-N

Cite this record

CBID:130616 http://www.chembase.cn/molecule-130616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bS)-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
(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylic acid
Synonyms
3β-Hydroxy-11-oxo-18α,20β-olean-12-en-29-oic acid
18α-Glycyrrhetinic acid
18α-甘草次酸
CAS Number
1449-05-4
EC Number
215-907-9
MDL Number
MFCD00064897
PubChem SID
162224894
24895341
PubChem CID
73398

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G8503 external link Add to cart Please log in.
Data Source Data ID
PubChem 73398 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

Safety Information Product Information Bioassay(PubChem)
RTECS
RK0190000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G8503 external link
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
包装
1 g in poly bottle
250 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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