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83464-84-0 | Cholestan-6-one, 2,3,22,23-tetrahydroxy-, (2a,3a,5a,22S,23S)-
CAS No: 83464-84-0 Catalog No: AG004ROH MDL No:
Product Description
Catalog Number:
AG004ROH
Chemical Name:
Cholestan-6-one, 2,3,22,23-tetrahydroxy-, (2a,3a,5a,22S,23S)-
CAS Number:
83464-84-0
Molecular Formula:
C27H46O5
Molecular Weight:
450.6511
IUPAC Name:
(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4S)-3,4-dihydroxy-6-methylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
InChI:
InChI=1S/C27H46O5/c1-14(2)10-23(30)25(32)15(3)17-6-7-18-16-11-21(28)20-12-22(29)24(31)13-27(20,5)19(16)8-9-26(17,18)4/h14-20,22-25,29-32H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,22-,23-,24+,25-,26+,27+/m0/s1
InChI Key:
YNZRNENZMVIPBX-VUIJPJRPSA-N
SMILES:
CC(C[C@@H]([C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)O)O)C
Properties
Complexity:
708
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
12
Defined Bond Stereocenter Count:
0
Exact Mass:
450.335g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
450.66g/mol
Monoisotopic Mass:
450.335g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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