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114967-87-2 | Propanoic acid, 3-[(17-hydroxy-3,20-dioxopregn-4-en-21-yl)thio]- (9CI)
CAS No: 114967-87-2 Catalog No: AG000FHU MDL No:
Product Description
Catalog Number:
AG000FHU
Chemical Name:
Propanoic acid, 3-[(17-hydroxy-3,20-dioxopregn-4-en-21-yl)thio]- (9CI)
CAS Number:
114967-87-2
Molecular Formula:
C24H34O5S
Molecular Weight:
434.5888
IUPAC Name:
3-[2-[(10R,13S,17R)-17-hydroxy-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/C24H34O5S/c1-22-9-5-16(25)13-15(22)3-4-17-18(22)6-10-23(2)19(17)7-11-24(23,29)20(26)14-30-12-8-21(27)28/h13,17-19,29H,3-12,14H2,1-2H3,(H,27,28)/t17?,18?,19?,22-,23-,24-/m0/s1
InChI Key:
UAFRGXAWRASUEZ-UMYBXSPQSA-N
SMILES:
OC(=O)CCSCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Properties
Complexity:
791
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
434.213g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
434.591g/mol
Monoisotopic Mass:
434.213g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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