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1315629-96-9 | Estra-1,3,5(10)-triene-16,17-diol, 3-(phenylmethoxy)-, 16-benzoate, (16β,17β)-
CAS No: 1315629-96-9 Catalog No: AG000ZFQ MDL No:
Product Description
Catalog Number:
AG000ZFQ
Chemical Name:
Estra-1,3,5(10)-triene-16,17-diol, 3-(phenylmethoxy)-, 16-benzoate, (16β,17β)-
CAS Number:
1315629-96-9
Molecular Formula:
C32H34O4
Molecular Weight:
482.6100
IUPAC Name:
[(8R,9S,13S,14S,16S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] benzoate
InChI:
InChI=1S/C32H34O4/c1-32-17-16-26-25-15-13-24(35-20-21-8-4-2-5-9-21)18-23(25)12-14-27(26)28(32)19-29(30(32)33)36-31(34)22-10-6-3-7-11-22/h2-11,13,15,18,26-30,33H,12,14,16-17,19-20H2,1H3/t26-,27-,28+,29+,30+,32+/m1/s1
InChI Key:
DRFRYFTUEIVIQI-LKVABKQTSA-N
SMILES:
O=C(c1ccccc1)O[C@H]1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OCc1ccccc1
Properties
Complexity:
755
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
482.246g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
482.62g/mol
Monoisotopic Mass:
482.246g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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