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102020-76-8 | Estra-1,3,5(10)-triene-17α-thiol, 3-methoxy- (6CI)
CAS No: 102020-76-8 Catalog No: AG0006BY MDL No:
Product Description
Catalog Number:
AG0006BY
Chemical Name:
Estra-1,3,5(10)-triene-17α-thiol, 3-methoxy- (6CI)
CAS Number:
102020-76-8
Molecular Formula:
C19H26OS
Molecular Weight:
302.4741
IUPAC Name:
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-thiol
InChI:
InChI=1S/C19H26OS/c1-19-10-9-15-14-6-4-13(20-2)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h4,6,11,15-18,21H,3,5,7-10H2,1-2H3/t15-,16-,17+,18-,19+/m1/s1
InChI Key:
HBZMJQDNLJCESO-FQBWVUSXSA-N
SMILES:
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2S)C
NSC Number:
16917
Properties
Complexity:
397
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
302.17g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
302.476g/mol
Monoisotopic Mass:
302.17g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
10.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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