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1323-51-9 | Estra-1,3,5(10)-triene-3,17-diol (17β)-, mono(2,2-dimethylpropanoate) (9CI)
CAS No: 1323-51-9 Catalog No: AG0010I3 MDL No:
Product Description
Catalog Number:
AG0010I3
Chemical Name:
Estra-1,3,5(10)-triene-3,17-diol (17β)-, mono(2,2-dimethylpropanoate) (9CI)
CAS Number:
1323-51-9
Molecular Formula:
C23H34O4
Molecular Weight:
374.5137
IUPAC Name:
2,2-dimethylpropanoic acid;(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
InChI:
InChI=1S/C18H24O2.C5H10O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-5(2,3)4(6)7/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;1-3H3,(H,6,7)/t14-,15+,16+,17+,18+;/m1./s1
InChI Key:
TXWCQVWUOGAROE-BKYRHNOBSA-N
SMILES:
OC(=O)C(C)(C)C.Oc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
Properties
Complexity:
460
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
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:
3
Isotope Atom Count:
0
Molecular Weight:
374.521g/mol
Monoisotopic Mass:
374.246g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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