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464-98-2 molecular structure
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(3S,4aR,6aR,6bR,8aS,12S,12aR,12bR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol

ChemBase ID: 304382
Molecular Formular: C30H50O
Molecular Mass: 426.7174
Monoisotopic Mass: 426.38616622
SMILES and InChIs

SMILES:
C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@H]1[C@](CC2)(C)CC=C([C@H]1C)C)C)C)C)(C)C)O
Canonical SMILES:
CC1=CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[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/h11,20-25,31H,9-10,12-18H2,1-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1
InChIKey:
NGFFRJBGMSPDMS-ZJJHUPNDSA-N

Cite this record

CBID:304382 http://www.chembase.cn/molecule-304382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4aR,6aR,6bR,8aS,12S,12aR,12bR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol
IUPAC Traditional name
(3S,4aR,6aR,6bR,8aS,12S,12aR,12bR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1H-picen-3-ol
Synonyms
20-Taraxasten-3-ol
Pseudotaraxasterol
CAS Number
464-98-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00548
Data Source Data ID Price
BioBioPha
BBP00548 Please log in.
Data Source Data ID

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 Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
96.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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