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1242-12-2 | Pregna-1,4-diene-2-carboxaldehyde, 3,20-dioxo- (7CI,8CI)
CAS No: 1242-12-2 Catalog No: AG000LNW MDL No:
Product Description
Catalog Number:
AG000LNW
Chemical Name:
Pregna-1,4-diene-2-carboxaldehyde, 3,20-dioxo- (7CI,8CI)
CAS Number:
1242-12-2
Molecular Formula:
C22H28O3
Molecular Weight:
340.4559
IUPAC Name:
(8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde
InChI:
InChI=1S/C22H28O3/c1-13(24)17-6-7-18-16-5-4-15-10-20(25)14(12-23)11-22(15,3)19(16)8-9-21(17,18)2/h10-12,16-19H,4-9H2,1-3H3/t16-,17+,18-,19-,21+,22-/m0/s1
InChI Key:
OCVPDTVTUBHZET-KPYMMKSZSA-N
SMILES:
O=CC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C
NSC Number:
72258
Properties
Complexity:
715
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
340.204g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
340.463g/mol
Monoisotopic Mass:
340.204g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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