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116262-99-8 | Androst-5-ene-3,17-diol, diacetate (9CI)
CAS No: 116262-99-8 Catalog No: AG000C1Q MDL No:
Product Description
Catalog Number:
AG000C1Q
Chemical Name:
Androst-5-ene-3,17-diol, diacetate (9CI)
CAS Number:
116262-99-8
Molecular Formula:
C23H34O4
Molecular Weight:
374.5137
IUPAC Name:
[(8R,9S,10R,13S,14S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
InChI:
InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h5,17-21H,6-13H2,1-4H3/t17?,18-,19-,20-,21?,22-,23-/m0/s1
InChI Key:
QXKRUGDXPWHXHL-JBBZJTNDSA-N
SMILES:
CC(=O)OC1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2OC(=O)C)C)C1)C
Properties
Complexity:
667
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
374.246g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
374.521g/mol
Monoisotopic Mass:
374.246g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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