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7055-53-0 | Pregn-4-ene-3,20-dione,11,17-dihydroxy-6-methyl-, (6a,11b)-
CAS No: 7055-53-0 Catalog No: AG005I1H MDL No:
Product Description
Catalog Number:
AG005I1H
Chemical Name:
Pregn-4-ene-3,20-dione,11,17-dihydroxy-6-methyl-, (6a,11b)-
CAS Number:
7055-53-0
Molecular Formula:
C22H32O4
Molecular Weight:
360.4871
IUPAC Name:
(6S,8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C22H32O4/c1-12-9-15-16-6-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20(3)7-5-14(24)10-17(12)20/h10,12,15-16,18-19,25-26H,5-9,11H2,1-4H3/t12-,15-,16-,18-,19+,20-,21-,22-/m0/s1
InChI Key:
VSGTWMOZGFNRPM-RSWUNGFYSA-N
SMILES:
O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
EC Number:
615-123-0
UNII:
6ZKS9Y205V
NSC Number:
53892
Properties
Complexity:
696
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
360.23g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
360.494g/mol
Monoisotopic Mass:
360.23g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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