27-[[(2E)-3-[2-[[(2E)-3-Carboxy-1-oxo-2-propen-1-yl]amino]-5-hydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-3-oxoolean-12-en-28-oic acid
CAS Registry Number®
162059-95-2
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CAS Name
27-[[(2E)-3-[2-[[(2E)-3-Carboxy-1-oxo-2-propen-1-yl]amino]-5-hydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-3-oxoolean-12-en-28-oic acidMolecular Formula
C43H55NO9Molecular Mass
729.90Cite this Page
27-[[(2E)-3-[2-[[(2E)-3-Carboxy-1-oxo-2-propen-1-yl]amino]-5-hydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-3-oxoolean-12-en-28-oic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=162059-95-2 (retrieved ) (CAS RN: 162059-95-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C43H55NO9/c1-38(2)19-20-42(37(51)52)21-22-43(25-53-36(50)14-7-26-23-27(45)8-10-30(26)44-34(47)12-13-35(48)49)28(29(42)24-38)9-11-32-40(5)17-16-33(46)39(3,4)31(40)15-18-41(32,43)6/h7-10,12-14,23,29,31-32,45H,11,15-22,24-25H2,1-6H3,(H,44,47)(H,48,49)(H,51,52)/b13-12+,14-7+/t29-,31-,32+,40-,41+,42-,43-/m0/s1
InChIKey
InChIKey=NZCHLXQRTYIWRL-QZDAZFERSA-N
SMILES
C(OC(/C=C/C1=C(NC(/C=C/C(O)=O)=O)C=CC(O)=C1)=O)[C@]23C([C@]4([C@@](C(O)=O)(CC2)CCC(C)(C)C4)[H])=CC[C@]5([C@@]3(C)CC[C@@]6([C@]5(C)CCC(=O)C6(C)C)[H])[H]
Canonical SMILES
O=C(O)C=CC(=O)NC1=CC=C(O)C=C1C=CC(=O)OCC23C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC42C)C6CC(C)(C)CCC6(C(=O)O)CC3
Other Names for this Substance
- Olean-12-en-28-oic acid, 27-[[(2E)-3-[2-[[(2E)-3-carboxy-1-oxo-2-propen-1-yl]amino]-5-hydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-3-oxo-
- Olean-12-en-28-oic acid, 27-[[3-[2-[(3-carboxy-1-oxo-2-propenyl)amino]-5-hydroxyphenyl]-1-oxo-2-propenyl]oxy]-3-oxo-, (E,E)-
- Olean-12-en-28-oic acid, 27-[[(2E)-3-[2-[[(2E)-3-carboxy-1-oxo-2-propenyl]amino]-5-hydroxyphenyl]-1-oxo-2-propenyl]oxy]-3-oxo-
- 27-[[(2E)-3-[2-[[(2E)-3-Carboxy-1-oxo-2-propen-1-yl]amino]-5-hydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-3-oxoolean-12-en-28-oic acid
