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126054-49-7 | Carbamic acid, [(3α,5α,17α)-3-hydroxyandrostan-17-yl]-, methyl ester (9CI)
CAS No: 126054-49-7 Catalog No: AG000QV3 MDL No:
Product Description
Catalog Number:
AG000QV3
Chemical Name:
Carbamic acid, [(3α,5α,17α)-3-hydroxyandrostan-17-yl]-, methyl ester (9CI)
CAS Number:
126054-49-7
Molecular Formula:
C21H35NO3
Molecular Weight:
349.5075
IUPAC Name:
methyl N-[(3R,5S,10S,13S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]carbamate
InChI:
InChI=1S/C21H35NO3/c1-20-10-8-14(23)12-13(20)4-5-15-16-6-7-18(22-19(24)25-3)21(16,2)11-9-17(15)20/h13-18,23H,4-12H2,1-3H3,(H,22,24)/t13-,14+,15?,16?,17?,18+,20-,21-/m0/s1
InChI Key:
CEZKLEHYJURHTB-CSFFQSOUSA-N
SMILES:
COC(=O)N[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O
Properties
Complexity:
537
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
349.262g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
349.515g/mol
Monoisotopic Mass:
349.262g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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