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30267-49-3 | Cyclopenta[5,6]naphth[1,2-d]azepin-2(3H)-one, 8-acetyl-4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-tetradecahydro-8-hydroxy-9-iodo-5a,7a-dimethyl-, (5aR,5bS,7aS,8R,9S,10aS,10bR)-
CAS No: 30267-49-3 Catalog No: AG002ZES MDL No:
Product Description
Catalog Number:
AG002ZES
Chemical Name:
Cyclopenta[5,6]naphth[1,2-d]azepin-2(3H)-one, 8-acetyl-4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-tetradecahydro-8-hydroxy-9-iodo-5a,7a-dimethyl-, (5aR,5bS,7aS,8R,9S,10aS,10bR)-
CAS Number:
30267-49-3
Molecular Formula:
C21H30INO3
Molecular Weight:
471.3723
IUPAC Name:
1-acetyl-1-hydroxy-2-iodo-10a,12a-dimethyl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydroindeno[4,5-i][3]benzazepin-7-one
InChI:
InChI=1S/C21H30INO3/c1-12(24)21(26)17(22)11-16-14-5-4-13-10-18(25)23-9-8-19(13,2)15(14)6-7-20(16,21)3/h10,14-17,26H,4-9,11H2,1-3H3,(H,23,25)
InChI Key:
XIETXDPEGSIJNS-UHFFFAOYSA-N
SMILES:
O=C1NCC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@]2(O)C(=O)C)I)C)C
NSC Number:
137019
Properties
Complexity:
691
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
471.127g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
471.379g/mol
Monoisotopic Mass:
471.127g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
7
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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