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1616-93-9 molecular structure
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(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate

ChemBase ID: 305481
Molecular Formular: C32H52O2
Molecular Mass: 468.75408
Monoisotopic Mass: 468.3967309
SMILES and InChIs

SMILES:
C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C)CCC(C1)(C)C)C)C)C)(C)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C
InChI:
InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26-,29+,30-,31+,32+/m0/s1
InChIKey:
UMRPOGLIBDXFNK-ZYGITSNFSA-N

Cite this record

CBID:305481 http://www.chembase.cn/molecule-305481.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate
IUPAC Traditional name
(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl acetate
Synonyms
β-Amyrin acetate
CAS Number
1616-93-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01992
Data Source Data ID Price
BioBioPha
BBP01992 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.8442664  LogD (pH = 7.4) 7.8442664 
Log P 7.8442664  Molar Refractivity 141.0588 cm3
Polarizability 56.579918 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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