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124-85-6 | Pregn-2-en-20-yn-17-ol, 17-acetate, (5α,17α)-
CAS No: 124-85-6 Catalog No: AG000LE2 MDL No:
Product Description
Catalog Number:
AG000LE2
Chemical Name:
Pregn-2-en-20-yn-17-ol, 17-acetate, (5α,17α)-
CAS Number:
124-85-6
Molecular Formula:
C23H32O2
Molecular Weight:
340.4990
IUPAC Name:
[(5S,8R,9S,10S,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
InChI:
InChI=1S/C23H32O2/c1-5-23(25-16(2)24)15-12-20-18-10-9-17-8-6-7-13-21(17,3)19(18)11-14-22(20,23)4/h1,6-7,17-20H,8-15H2,2-4H3/t17-,18-,19+,20+,21+,22+,23+/m1/s1
InChI Key:
SQRBBVVZRKZEPF-OWNQEUAMSA-N
SMILES:
C#CC1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CC=CC2)OC(=O)C
UNII:
CBY5520366
NSC Number:
69588
Properties
Complexity:
654
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
340.24g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
340.507g/mol
Monoisotopic Mass:
340.24g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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