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23405-11-0 | 5β-Cholan-24-oic acid, 11β,12α-dibromo-3α,9-epoxy-, methyl ester (8CI)
CAS No: 23405-11-0 Catalog No: AG002N3K MDL No:
Product Description
Catalog Number:
AG002N3K
Chemical Name:
5β-Cholan-24-oic acid, 11β,12α-dibromo-3α,9-epoxy-, methyl ester (8CI)
CAS Number:
23405-11-0
Molecular Formula:
C25H38Br2O3
Molecular Weight:
546.3754
IUPAC Name:
methyl 4-(2,3-dibromo-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl)pentanoate
InChI:
InChI=1S/C25H38Br2O3/c1-14(5-10-20(28)29-4)17-8-9-18-19-7-6-15-13-16-11-12-23(15,2)25(19,30-16)22(27)21(26)24(17,18)3/h14-19,21-22H,5-13H2,1-4H3
InChI Key:
XRRHDGKBIMJRKD-UHFFFAOYSA-N
SMILES:
COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](Br)[C@H](Br)[C@]13[C@H]2CC[C@H]2[C@]3(C)CC[C@@H](O1)C2)C
NSC Number:
23159
Properties
Complexity:
715
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
546.117g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
546.384g/mol
Monoisotopic Mass:
544.119g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
11
Undefined Bond Stereocenter Count:
0
XLogP3:
6.9
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