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83808-03-1 | {[(8xi,9xi,14xi)-3,17-dioxoandrost-4-en-19-yl]oxy}acetic acid
CAS No: 83808-03-1 Catalog No: AG004S8C MDL No:
Product Description
Catalog Number:
AG004S8C
Chemical Name:
{[(8xi,9xi,14xi)-3,17-dioxoandrost-4-en-19-yl]oxy}acetic acid
CAS Number:
83808-03-1
Molecular Formula:
C21H28O5
Molecular Weight:
360.4440
IUPAC Name:
2-[[(10S,13S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methoxy]acetic acid
InChI:
InChI=1S/C21H28O5/c1-20-8-7-17-15(16(20)4-5-18(20)23)3-2-13-10-14(22)6-9-21(13,17)12-26-11-19(24)25/h10,15-17H,2-9,11-12H2,1H3,(H,24,25)/t15?,16?,17?,20-,21+/m0/s1
InChI Key:
KYEKTOOAXOBUGS-JFVSULSBSA-N
SMILES:
OC(=O)COC[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C1CCC2=O)C
Properties
Complexity:
680
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
360.194g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
360.45g/mol
Monoisotopic Mass:
360.194g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
80.7A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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