9L1

5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid

Created:2017-05-19
Last modified:  2017-07-05

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Chemical Details

Formal Charge0
Atom Count84
Chiral Atom Count9
Bond Count88
Aromatic Bond Count6
2D diagram of 9L1
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Chemical Component Summary

Name5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid
Systematic Name (OpenEye OEToolkits)5-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzene-1,3-dicarboxylic acid
FormulaC32 H45 N O6
Molecular Weight539.703
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1c(C(O)=O)cc(C(O)=O)cc1NC(CCC(C4CCC5C2C(C3(C)C(CC2)CC(CC3)O)CCC45C)C)=O
SMILESCACTVS3.385C[CH](CCC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)[CH]2CC[CH]3[CH]4CC[CH]5C[CH](O)CC[C]5(C)[CH]4CC[C]23C
SMILESOpenEye OEToolkits2.0.6CC(CCC(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)C2CCC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C
Canonical SMILESCACTVS3.385 C[C@H](CCC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@H](CCC(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C
InChIInChI1.03 InChI=1S/C32H45NO6/c1-18(4-9-28(35)33-22-15-19(29(36)37)14-20(16-22)30(38)39)25-7-8-26-24-6-5-21-17-23(34)10-12-31(21,2)27(24)11-13-32(25,26)3/h14-16,18,21,23-27,34H,4-13,17H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t18-,21-,23-,24+,25-,26+,27+,31+,32-/m1/s1
InChIKeyInChI1.03 BFYYXWCXPZTBMZ-ZCONXCDASA-N

Related Resource References

Resource NameReference
PubChem 126962420