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638-95-9 molecular structure
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(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

ChemBase ID: 111650
Molecular Formular: C30H50O
Molecular Mass: 426.7174
Monoisotopic Mass: 426.38616622
SMILES and InChIs

SMILES:
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]3[C@@]4(CC[C@@H](C3(C)C)O)C)C)[C@@H]2[C@H]1C)C)C
Canonical SMILES:
C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C
InChI:
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1
InChIKey:
FSLPMRQHCOLESF-SFMCKYFRSA-N

Cite this record

CBID:111650 http://www.chembase.cn/molecule-111650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol
IUPAC Traditional name
α-amyrin
Synonyms
α-AMYRIN
Urs-12-en-3β-ol
Viminalol
α-Amyrin
α: α-Amyrenol; α-Amirin; α-Amyrine; Urs-12-en-3β-ol; Viminalol
β: β-Amyrenol; β-Amirin; β-Amyrine; Olean-12-en-3β-ol; 3β-Hydroxyolean-12-ene
Amyrin
香树素
香树脂醇
α-香树精
CAS Number
638-95-9
EC Number
211-352-1
MDL Number
MFCD00016754
Beilstein Number
1916550
PubChem SID
24877733
162096816
PubChem CID
73170
Chemspider ID
65935
Wikipedia Title
Amyrin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.489433  H Acceptors
H Donor LogD (pH = 5.5) 7.390113 
LogD (pH = 7.4) 7.390113  Log P 7.390113 
Molar Refractivity 131.9808 cm3 Polarizability 52.777435 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
186°C expand Show data source
α: 186 °C
β: 197-187.5 °C
expand Show data source
Boiling Point
243°C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.5% (HPLC) expand Show data source
Grade
analytical standard, for terpene analysis expand Show data source
Certificate of Analysis
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C30H50O expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 53017 external link
Application
Reference material for the analysis of latex milk
Biochem/physiol Actions
Triterpene that has broad-spectrum analgesic properties for which the underlying mechanism is poorly understood but which may involve the inhibition of protein kinase A (PKA).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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