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13258-68-9 | 19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, 3,17-diacetate
CAS No: 13258-68-9 Catalog No: AG0010VP MDL No:
Product Description
Catalog Number:
AG0010VP
Chemical Name:
19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, 3,17-diacetate
CAS Number:
13258-68-9
Molecular Formula:
C24H28O4
Molecular Weight:
380.4767
IUPAC Name:
[(8R,9S,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
InChI:
InChI=1S/C24H28O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,7,9,14,20-22H,6,8,10-13H2,2-4H3/t20-,21-,22+,23+,24+/m1/s1
InChI Key:
UQWZWQYTKPEDAK-DJCPXJLLSA-N
SMILES:
C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC(=O)C)OC(=O)C
Properties
Complexity:
705
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
380.199g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
380.484g/mol
Monoisotopic Mass:
380.199g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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