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875573-66-3 | (7R,8R,9S,13S,14S,17S)-7-(9-Bromononyl)-3-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl acetate
CAS No: 875573-66-3 Catalog No: AG004MNQ MDL No:MFCD21609270
Product Description
Catalog Number:
AG004MNQ
Chemical Name:
(7R,8R,9S,13S,14S,17S)-7-(9-Bromononyl)-3-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl acetate
CAS Number:
875573-66-3
Molecular Formula:
C29H43BrO3
Molecular Weight:
519.5539
MDL Number:
MFCD21609270
IUPAC Name:
[(7R,8R,9S,13S,14S,17S)-7-(9-bromononyl)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
InChI:
InChI=1S/C29H43BrO3/c1-20(31)33-27-14-13-26-28-21(10-8-6-4-3-5-7-9-17-30)18-22-19-23(32)11-12-24(22)25(28)15-16-29(26,27)2/h11-12,19,21,25-28,32H,3-10,13-18H2,1-2H3/t21-,25-,26+,27+,28-,29+/m1/s1
InChI Key:
KFPTYJLFIUUHEJ-LIHJZYAESA-N
SMILES:
BrCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)OC(=O)C
Properties
Complexity:
638
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
518.24g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
519.564g/mol
Monoisotopic Mass:
518.24g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.9
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