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128233-32-9 | Ergosta-8(14),22-dien-18-oic acid, 5,6-epoxy-3,7-dihydroxy-, (3β,5α,6α,7β,22E)-
CAS No: 128233-32-9 Catalog No: AG000XVR MDL No:
Product Description
Catalog Number:
AG000XVR
Chemical Name:
Ergosta-8(14),22-dien-18-oic acid, 5,6-epoxy-3,7-dihydroxy-, (3β,5α,6α,7β,22E)-
CAS Number:
128233-32-9
Molecular Formula:
C28H42O5
Molecular Weight:
458.6301
IUPAC Name:
(1S,2R,5S,7R,9S,10R,15R,16S)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,10-dihydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid
InChI:
InChI=1S/C28H42O5/c1-15(2)16(3)6-7-17(4)19-8-9-21-22-20(11-13-27(19,21)25(31)32)26(5)12-10-18(29)14-28(26)24(33-28)23(22)30/h6-7,15-20,23-24,29-30H,8-14H2,1-5H3,(H,31,32)/t16-,17+,18-,19+,20-,23+,24-,26+,27-,28-/m0/s1
InChI Key:
OVRATKCWDGNQGC-MILPTORMSA-N
SMILES:
O[C@H]1CC[C@]2([C@@]3(C1)O[C@H]3[C@@H](C1=C3[C@@](CC[C@H]21)(C(=O)O)[C@H](CC3)[C@@H](/C=C/[C@@H](C(C)C)C)C)O)C
Properties
Complexity:
891
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
Defined Bond Stereocenter Count:
0
Exact Mass:
458.303g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
458.639g/mol
Monoisotopic Mass:
458.303g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
90.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.7
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