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81844-76-0 | Androst-5-ene-3,15,17-triol,(3b)- (9CI)
CAS No: 81844-76-0 Catalog No: AG005HTN MDL No:
Product Description
Catalog Number:
AG005HTN
Chemical Name:
Androst-5-ene-3,15,17-triol,(3b)- (9CI)
CAS Number:
81844-76-0
Molecular Formula:
C19H30O3
Molecular Weight:
306.4397
IUPAC Name:
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15,17-triol
InChI:
InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h3,12-17,20-22H,4-10H2,1-2H3/t12?,13-,14+,15?,16?,17-,18+,19-/m1/s1
InChI Key:
ZXBQYULAFNSJHM-ZTSFXGGCSA-N
SMILES:
OC1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C(O)CC2O)C)C1)C
Properties
Complexity:
501
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
306.219g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
306.446g/mol
Monoisotopic Mass:
306.219g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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