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114967-88-3 | Propanoic acid, 3-[[(11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]thio]- (9CI)
CAS No: 114967-88-3 Catalog No: AG000FHT MDL No:
Product Description
Catalog Number:
AG000FHT
Chemical Name:
Propanoic acid, 3-[[(11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]thio]- (9CI)
CAS Number:
114967-88-3
Molecular Formula:
C24H34O6S
Molecular Weight:
450.5882
IUPAC Name:
3-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]sulfanylpropanoic acid
InChI:
InChI=1S/C24H34O6S/c1-22-8-5-15(25)11-14(22)3-4-16-17-6-9-24(30,19(27)13-31-10-7-20(28)29)23(17,2)12-18(26)21(16)22/h11,16-18,21,26,30H,3-10,12-13H2,1-2H3,(H,28,29)/t16?,17?,18-,21?,22-,23-,24-/m0/s1
InChI Key:
XDGQFAAXMMOJNT-YBIJMBQPSA-N
SMILES:
OC(=O)CCSCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Properties
Complexity:
823
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
450.208g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
450.59g/mol
Monoisotopic Mass:
450.208g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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