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21058-55-9 | Cyclopenta[5,6]naphth[1,2-d]azepin-2(3H)-one, 8-(acetyloxy)-4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-tetradecahydro-5a,7a-dimethyl-, (5aR,5bS,7aS,8S,10aS,10bR)-
CAS No: 21058-55-9 Catalog No: AG002KW3 MDL No:
Product Description
Catalog Number:
AG002KW3
Chemical Name:
Cyclopenta[5,6]naphth[1,2-d]azepin-2(3H)-one, 8-(acetyloxy)-4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-tetradecahydro-5a,7a-dimethyl-, (5aR,5bS,7aS,8S,10aS,10bR)-
CAS Number:
21058-55-9
Molecular Formula:
C21H31NO3
Molecular Weight:
345.4757
IUPAC Name:
(10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl) acetate
InChI:
InChI=1S/C21H31NO3/c1-13(23)25-18-7-6-16-15-5-4-14-12-19(24)22-11-10-20(14,2)17(15)8-9-21(16,18)3/h12,15-18H,4-11H2,1-3H3,(H,22,24)
InChI Key:
KFGASYOADANXBL-UHFFFAOYSA-N
SMILES:
CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)NCC[C@]12C
NSC Number:
137002
Properties
Complexity:
627
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.23g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
345.483g/mol
Monoisotopic Mass:
345.23g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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