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Home > Boronic Acids > 878557-19-8
878557-19-8 | 23-(dipyrroMetheneboron difluoride)-24-norcholesterol
CAS No: 878557-19-8 Catalog No: AG00H0TT MDL No:
Product Description
Catalog Number:
AG00H0TT
Chemical Name:
23-(dipyrroMetheneboron difluoride)-24-norcholesterol
CAS Number:
878557-19-8
Molecular Formula:
C36H51BF2N2O
Molecular Weight:
576.6107
IUPAC Name:
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
InChI:
InChI=1S/C36H51BF2N2O/c1-21(8-10-29-33-22(2)18-24(4)40(33)37(38,39)41-25(5)19-23(3)34(29)41)30-12-13-31-28-11-9-26-20-27(42)14-16-35(26,6)32(28)15-17-36(30,31)7/h9,18-19,21,27-28,30-32,42H,8,10-17,20H2,1-7H3/t21-,27+,28+,30-,31+,32+,35+,36-/m1/s1
InChI Key:
CFFWELDLDWZNRO-ZVEUZXBYSA-N
SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC2=C3C(=CC(=[N+]3[B-](n3c2c(C)cc3C)(F)F)C)C)C)C)C1)C
Properties
Complexity:
1240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
576.406g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
576.624g/mol
Monoisotopic Mass:
576.406g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
28.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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