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1912-54-5 | Cholest-5-en-3-ol, 6-nitro-, 3-acetate, (3β)-
CAS No: 1912-54-5 Catalog No: AG002F43 MDL No:MFCD00201307
Product Description
Catalog Number:
AG002F43
Chemical Name:
Cholest-5-en-3-ol, 6-nitro-, 3-acetate, (3β)-
CAS Number:
1912-54-5
Molecular Formula:
C29H47NO4
Molecular Weight:
473.6878
MDL Number:
MFCD00201307
IUPAC Name:
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
InChI:
InChI=1S/C29H47NO4/c1-18(2)8-7-9-19(3)23-10-11-24-22-17-27(30(32)33)26-16-21(34-20(4)31)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-19,21-25H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,28-,29-/m1/s1
InChI Key:
HBNDZPJHNAAEAB-XGRWYXQASA-N
SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)[N+](=O)[O-])C)C
EC Number:
217-623-0
Properties
Complexity:
829
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
473.351g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
473.698g/mol
Monoisotopic Mass:
473.351g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.7
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