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7421-40-1 molecular structure
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disodium (4aS,6aS,6bR,10S,12aS,12bR,14bR)-10-[(3-carboxylatopropanoyl)oxy]-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-carboxylate

ChemBase ID: 130569
Molecular Formular: C34H48Na2O7
Molecular Mass: 614.72026
Monoisotopic Mass: 614.31954244
SMILES and InChIs

SMILES:
C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CCC3[C@@]4(CC[C@@H](C3(C)C)OC(=O)CCC(=O)[O-])C)C)[C@@H]1CC(CC2)(C)C(=O)[O-])C.[Na+].[Na+]
Canonical SMILES:
O=C(O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(CC1)C(=O)[O-])C)C)C)CCC(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C34H50O7.2Na/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6;;/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40);;/q;2*+1/p-2/t21-,23?,24-,27+,30+,31?,32-,33+,34+;;/m0../s1
InChIKey:
BQENDLAVTKRQMS-FDPMUVMVSA-L

Cite this record

CBID:130569 http://www.chembase.cn/molecule-130569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium (4aS,6aS,6bR,10S,12aS,12bR,14bR)-10-[(3-carboxylatopropanoyl)oxy]-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-carboxylate
IUPAC Traditional name
disodium (4aS,6aS,6bR,10S,12aS,12bR,14bR)-10-[(3-carboxylatopropanoyl)oxy]-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-carboxylate
Synonyms
Carbenoxolone disodium salt
氢琥珀酸甘草次酸
甘珀酸 二钠盐
CAS Number
7421-40-1
EC Number
231-044-0
MDL Number
MFCD00079043
PubChem SID
24892726
162224847
PubChem CID
24720975

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C4790 external link Add to cart Please log in.
Data Source Data ID
PubChem 24720975 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.040276  H Acceptors
H Donor LogD (pH = 5.5) 3.942621 
LogD (pH = 7.4) 0.45077795  Log P 6.297316 
Molar Refractivity 175.9875 cm3 Polarizability 61.127056 Å3
Polar Surface Area 123.63 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
RK0250000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C4790 external link
包装
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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