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137252-15-4 | Cholestane-3,7,12,23,25-pentol, (3α,5α,7α,12α,23S)-
CAS No: 137252-15-4 Catalog No: AG00130L MDL No:
Product Description
Catalog Number:
AG00130L
Chemical Name:
Cholestane-3,7,12,23,25-pentol, (3α,5α,7α,12α,23S)-
CAS Number:
137252-15-4
Molecular Formula:
C27H48O5
Molecular Weight:
452.6670
IUPAC Name:
(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4,6-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
InChI:
InChI=1S/C27H48O5/c1-15(10-18(29)14-25(2,3)32)19-6-7-20-24-21(13-23(31)27(19,20)5)26(4)9-8-17(28)11-16(26)12-22(24)30/h15-24,28-32H,6-14H2,1-5H3/t15-,16-,17-,18?,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChI Key:
OXSBBBPDYVCAKC-JJYOGPSPSA-N
SMILES:
O[C@H](CC(O)(C)C)C[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](C2)O)C
Properties
Complexity:
681
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
11
Defined Bond Stereocenter Count:
0
Exact Mass:
452.35g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
452.676g/mol
Monoisotopic Mass:
452.35g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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