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144436-07-7 | Stigmasta-3,23,28-trien-21-oic acid, 23,29-epoxy-3-hydroxy-2-oxo-, (5β)- (9CI)
CAS No: 144436-07-7 Catalog No: AG001JJ0 MDL No:
Product Description
Catalog Number:
AG001JJ0
Chemical Name:
Stigmasta-3,23,28-trien-21-oic acid, 23,29-epoxy-3-hydroxy-2-oxo-, (5β)- (9CI)
CAS Number:
144436-07-7
Molecular Formula:
C29H40O5
Molecular Weight:
468.6249
IUPAC Name:
(2R)-2-[(5R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid
InChI:
InChI=1S/C29H40O5/c1-16(2)18-10-12-34-26(18)14-20(27(32)33)22-8-7-21-19-6-5-17-13-24(30)25(31)15-29(17,4)23(19)9-11-28(21,22)3/h10,12-13,16-17,19-23,30H,5-9,11,14-15H2,1-4H3,(H,32,33)/t17-,19+,20-,21+,22-,23+,28+,29+/m1/s1
InChI Key:
LYVZRYUBXWXBHH-HSIUUWGFSA-N
SMILES:
OC(=O)[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC(=O)C(=C2)O)Cc1occc1C(C)C
Properties
Complexity:
863
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
468.288g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
468.634g/mol
Monoisotopic Mass:
468.288g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
87.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.8
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