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2299-46-9 | Pregna-1,4-dien-3-one, 11,17,20,21-tetrahydroxy-, (11β,20S)-
CAS No: 2299-46-9 Catalog No: AG002LSJ MDL No:
Product Description
Catalog Number:
AG002LSJ
Chemical Name:
Pregna-1,4-dien-3-one, 11,17,20,21-tetrahydroxy-, (11β,20S)-
CAS Number:
2299-46-9
Molecular Formula:
C21H30O5
Molecular Weight:
362.4599
IUPAC Name:
(8S,9S,10R,11S,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1
InChI Key:
LCOVYWIXMAJCDS-FJWDNACWSA-N
SMILES:
OC[C@@H]([C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)O
Properties
Complexity:
684
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
362.209g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
362.466g/mol
Monoisotopic Mass:
362.209g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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