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71765-93-0 | (8S,9S,13S,14S,16R,17R)-16-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CAS No: 71765-93-0 Catalog No: AG005PXI MDL No:
Product Description
Catalog Number:
AG005PXI
Chemical Name:
(8S,9S,13S,14S,16R,17R)-16-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CAS Number:
71765-93-0
Molecular Formula:
C18H23IO2
Molecular Weight:
398.2785
IUPAC Name:
(8R,9S,13S,14S,16R,17R)-16-(125I)iodanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
InChI:
InChI=1S/C18H23IO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i19-2
InChI Key:
SSYGGPAGDDGXAF-AQZLPAMRSA-N
SMILES:
I[C@@H]1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@@H]2CCc2c1ccc(c2)O
UNII:
QEE8L28C30
Properties
Complexity:
414
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
396.074g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
1
Molecular Weight:
396.285g/mol
Monoisotopic Mass:
396.074g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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