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20155-23-1 | 1-Piperidinecarbonitrile, 2-[(3β,16α,20S)-3-(acetyloxy)-16-bromopregn-5-en-20-yl]-5-methyl-, (2R,5S)-
CAS No: 20155-23-1 Catalog No: AG002DIA MDL No:
Product Description
Catalog Number:
AG002DIA
Chemical Name:
1-Piperidinecarbonitrile, 2-[(3β,16α,20S)-3-(acetyloxy)-16-bromopregn-5-en-20-yl]-5-methyl-, (2R,5S)-
CAS Number:
20155-23-1
Molecular Formula:
C30H45BrN2O2
Molecular Weight:
545.5945
IUPAC Name:
[16-bromo-17-[1-(1-cyano-5-methylpiperidin-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
InChI:
InChI=1S/C30H45BrN2O2/c1-18-6-9-27(33(16-18)17-32)19(2)28-26(31)15-25-23-8-7-21-14-22(35-20(3)34)10-12-29(21,4)24(23)11-13-30(25,28)5/h7,18-19,22-28H,6,8-16H2,1-5H3
InChI Key:
OXEZESWCAIDKNU-UHFFFAOYSA-N
SMILES:
N#CN1C[C@@H](C)CC[C@@H]1[C@H]([C@H]1[C@H](Br)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C
NSC Number:
152145
Properties
Complexity:
925
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
544.266g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
545.606g/mol
Monoisotopic Mass:
544.266g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
53.3A^2
Undefined Atom Stereocenter Count:
11
Undefined Bond Stereocenter Count:
0
XLogP3:
7.9
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