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20986-85-0 | Cyclopenta[5,6]naphth[1,2-d]azepin-2(3H)-one, 8-acetyl-4,5,5a,5bα,6,7,7a,10,10aα,10bβ,11,12-dodecahydro-5aβ,7aβ-dimethyl- (8CI)
CAS No: 20986-85-0 Catalog No: AG002KGL MDL No:
Product Description
Catalog Number:
AG002KGL
Chemical Name:
Cyclopenta[5,6]naphth[1,2-d]azepin-2(3H)-one, 8-acetyl-4,5,5a,5bα,6,7,7a,10,10aα,10bβ,11,12-dodecahydro-5aβ,7aβ-dimethyl- (8CI)
CAS Number:
20986-85-0
Molecular Formula:
C21H29NO2
Molecular Weight:
327.4605
IUPAC Name:
1-acetyl-10a,12a-dimethyl-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one
InChI:
InChI=1S/C21H29NO2/c1-13(23)16-6-7-17-15-5-4-14-12-19(24)22-11-10-20(14,2)18(15)8-9-21(16,17)3/h6,12,15,17-18H,4-5,7-11H2,1-3H3,(H,22,24)
InChI Key:
YJCPTPBZGQVMEU-UHFFFAOYSA-N
SMILES:
O=C1NCCC2(C(=C1)CCC1C2CCC2(C1CC=C2C(=O)C)C)C
NSC Number:
136997
Properties
Complexity:
661
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.22g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
327.468g/mol
Monoisotopic Mass:
327.22g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
46.2A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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