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83905-81-1 molecular structure
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(1R,4aR,4bR,6S,10aR)-6-(acetyloxy)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid

ChemBase ID: 304396
Molecular Formular: C22H32O4
Molecular Mass: 360.48708
Monoisotopic Mass: 360.2300595
SMILES and InChIs

SMILES:
C1C[C@]([C@H]2[C@](C1)([C@@H]1C(=CC2)C=C([C@H](C1)OC(=O)C)C(C)C)C)(C(=O)O)C
Canonical SMILES:
CC(=O)O[C@H]1C[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C=C1C(C)C
InChI:
InChI=1S/C22H32O4/c1-13(2)16-11-15-7-8-19-21(4,9-6-10-22(19,5)20(24)25)17(15)12-18(16)26-14(3)23/h7,11,13,17-19H,6,8-10,12H2,1-5H3,(H,24,25)/t17-,18-,19+,21+,22+/m0/s1
InChIKey:
FSSCSAJMAPLBRB-JIWOIOHBSA-N

Cite this record

CBID:304396 http://www.chembase.cn/molecule-304396.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4aR,4bR,6S,10aR)-6-(acetyloxy)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid
IUPAC Traditional name
(1R,4aR,4bR,6S,10aR)-6-(acetyloxy)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
Synonyms
NPD
12-Acetoxyabietic acid
CAS Number
83905-81-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00572
Data Source Data ID Price
BioBioPha
BBP00572 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2347364  H Acceptors
H Donor LogD (pH = 5.5) 2.8770123 
LogD (pH = 7.4) 1.1533563  Log P 4.1628795 
Molar Refractivity 101.8812 cm3 Polarizability 39.855774 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

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PATENTS

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