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16355-29-6 | Pregna-1,4-diene-3,20-dione, 6,11,17,21-tetrahydroxy-, (6β,11β)-
CAS No: 16355-29-6 Catalog No: AG001U80 MDL No:
Product Description
Catalog Number:
AG001U80
Chemical Name:
Pregna-1,4-diene-3,20-dione, 6,11,17,21-tetrahydroxy-, (6β,11β)-
CAS Number:
16355-29-6
Molecular Formula:
C21H28O6
Molecular Weight:
376.4434
IUPAC Name:
(6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C21H28O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,22,24-25,27H,4,6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1
InChI Key:
LJGWPGVRXUUNAG-UJXAPRPESA-N
SMILES:
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@H](C2=CC(=O)C=C[C@]12C)O
UNII:
UT5TNW0Q0U
Properties
Complexity:
756
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
376.189g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
376.449g/mol
Monoisotopic Mass:
376.189g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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