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1420-68-4 | Pregn-4-ene-3,20-dione, 21-[(1-oxoheptyl)oxy]-
CAS No: 1420-68-4 Catalog No: AG001HIW MDL No:
Product Description
Catalog Number:
AG001HIW
Chemical Name:
Pregn-4-ene-3,20-dione, 21-[(1-oxoheptyl)oxy]-
CAS Number:
1420-68-4
Molecular Formula:
C28H42O4
Molecular Weight:
442.6307
IUPAC Name:
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] heptanoate
InChI:
InChI=1S/C28H42O4/c1-4-5-6-7-8-26(31)32-18-25(30)24-12-11-22-21-10-9-19-17-20(29)13-15-27(19,2)23(21)14-16-28(22,24)3/h17,21-24H,4-16,18H2,1-3H3/t21-,22-,23-,24+,27-,28-/m0/s1
InChI Key:
UNGDDFDVVHFRQA-FTIQDDARSA-N
SMILES:
CCCCCCC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
EC Number:
215-820-6
UNII:
G5T433V1SC
Properties
Complexity:
782
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
442.308g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
442.64g/mol
Monoisotopic Mass:
442.308g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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