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(Q82894863)
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English
(2-acetyloxy-3-hydroxypropyl) (1R,2S,4aS,4bS,10aS)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate
chemical compound
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Statements
instance of
group of stereoisomers
0 references
subclass of
chemical compound
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mass
420.28757438
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
chemical formula
C₂₅H₄₀O₅
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canonical SMILES
O=C(OC(CO)COC(=O)C1C(C)CCC2(C)C3C(=CCC12C)C(C)(C)CCC3)C
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isomeric SMILES
CC(=O)OC(CO)COC(=O)[C@@H]1[C@@H](C)CC[C@@]2(C)[C@@H]3CCCC(C)(C)C3=CC[C@@]12C
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Identifiers
InChI
InChI=1S/C25H40O5/c1-16-9-12-24(5)20-8-7-11-23(3,4)19(20)10-13-25(24,6)21(16)22(28)29-15-18(14-26)30-17(2)27/h10,16,18,20-21,26H,7-9,11-15H2,1-6H3/t16-,18?,20+,21-,24-,25-/m0/s1
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InChIKey
SNAPRBPUTMWLTO-JLQDTDLSSA-N
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CAS Registry Number
115712-99-7
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PubChem CID
163972
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
UniChem compound ID
48804193
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID30921794
0 references
DSSTOX compound identifier
DTXCID801350684
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