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471-77-2 molecular structure
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(1R,4aR,4bS)-1,4a-dimethyl-7-(propan-2-ylidene)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

ChemBase ID: 157846
Molecular Formular: C20H30O2
Molecular Mass: 302.451
Monoisotopic Mass: 302.2245802
SMILES and InChIs

SMILES:
CC(=C1CC[C@H]2C(=C1)CCC1[C@@]2(CCC[C@@]1(C)C(=O)O)C)C
Canonical SMILES:
CC(=C1CC[C@H]2C(=C1)CCC1[C@]2(C)CCC[C@@]1(C)C(=O)O)C
InChI:
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16-,17?,19+,20+/m0/s1
InChIKey:
KGMSWPSAVZAMKR-RMGPQRKISA-N

Cite this record

CBID:157846 http://www.chembase.cn/molecule-157846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4aR,4bS)-1,4a-dimethyl-7-(propan-2-ylidene)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid
IUPAC Traditional name
(1R,4aR,4bS)-1,4a-dimethyl-7-(propan-2-ylidene)-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
Synonyms
Neoabietic acid
新松脂酸
CAS Number
471-77-2
MDL Number
MFCD01699019
Beilstein Number
2702391
PubChem SID
162251982
24886356
PubChem CID
16218440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
72066 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218440 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.589961  H Acceptors
H Donor LogD (pH = 5.5) 3.9495244 
LogD (pH = 7.4) 2.174034  Log P 4.9089074 
Molar Refractivity 90.9476 cm3 Polarizability 35.413227 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
TP8740000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (GC) expand Show data source
Grade
analytical standard expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C20H30O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 72066 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 72066.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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