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20976-92-5 | Pregn-5-ene-3,20-diol, 20-methyl-, (3β)-
CAS No: 20976-92-5 Catalog No: AG002KEH MDL No:
Product Description
Catalog Number:
AG002KEH
Chemical Name:
Pregn-5-ene-3,20-diol, 20-methyl-, (3β)-
CAS Number:
20976-92-5
Molecular Formula:
C22H36O2
Molecular Weight:
332.5200
IUPAC Name:
(3S,8S,9S,10R,13S,14S,17S)-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
InChI:
InChI=1S/C22H36O2/c1-20(2,24)19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,3)18(16)10-12-22(17,19)4/h5,15-19,23-24H,6-13H2,1-4H3/t15-,16-,17-,18-,19+,21-,22-/m0/s1
InChI Key:
HYQOIXCNKARMRI-SPHVDITISA-N
SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(O)(C)C)C)C1)C
Properties
Complexity:
550
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
332.272g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
332.528g/mol
Monoisotopic Mass:
332.272g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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