lithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide

C44H63LiN2O13 — CID 159923184

IUPAClithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide
SMILESCCOC(=O)CCNC(=O)CC[C@@]1(C)C(=O)CC[C@@H]2[C@@H]1C(=O)C[C@]1(C)C(=O)CC[C@@H]21.C[C@]1(CCC(=O)NCCC(=O)O)C(=O)CC[C@@H]2[C@@H]1C(=O)C[C@]1(C)C(=O)CC[C@@H]21.[Li+].[OH-]
InChIInChI=1S/C23H33NO6.C21H29NO6.Li.H2O/c1-4-30-20(29)10-12-24-19(28)9-11-22(2)17(26)7-5-14-15-6-8-18(27)23(15,3)13-16(25)21(14)22;1-20(9-7-17(26)22-10-8-18(27)28)15(24)5-3-12-13-4-6-16(25)21(13,2)11-14(23)19(12)20;;/h14-15,21H,4-13H2,1-3H3,(H,24,28);12-13,19H,3-11H2,1-2H3,(H,22,26)(H,27,28);;1H2/q;;+1;/p-1/t14-,15-,21+,22-,23-;12-,13-,19+,20-,21-;;/m00../s1
InChIKeyNYRDYEKMOUYLSZ-ZHEIMFGVSA-M
MW834.93 g/mol
LogP1.14
Rot. Bonds13

About lithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide

lithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide (PubChem CID 159923184) has the molecular formula C44H63LiN2O13 and a molecular weight of 834.93 g/mol. Its IUPAC name is lithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide.

Molecular Properties

Compound Namelithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide
PubChem CID159923184
Molecular FormulaC44H63LiN2O13
Molecular Weight834.93 g/mol
Exact Mass834.45
IUPAC Namelithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide
SMILESCCOC(=O)CCNC(=O)CC[C@@]1(C)C(=O)CC[C@@H]2[C@@H]1C(=O)C[C@]1(C)C(=O)CC[C@@H]21.C[C@]1(CCC(=O)NCCC(=O)O)C(=O)CC[C@@H]2[C@@H]1C(=O)C[C@]1(C)C(=O)CC[C@@H]21.[Li+].[OH-]
InChIInChI=1S/C23H33NO6.C21H29NO6.Li.H2O/c1-4-30-20(29)10-12-24-19(28)9-11-22(2)17(26)7-5-14-15-6-8-18(27)23(15,3)13-16(25)21(14)22;1-20(9-7-17(26)22-10-8-18(27)28)15(24)5-3-12-13-4-6-16(25)21(13,2)11-14(23)19(12)20;;/h14-15,21H,4-13H2,1-3H3,(H,24,28);12-13,19H,3-11H2,1-2H3,(H,22,26)(H,27,28);;1H2/q;;+1;/p-1/t14-,15-,21+,22-,23-;12-,13-,19+,20-,21-;;/m00../s1
InChIKeyNYRDYEKMOUYLSZ-ZHEIMFGVSA-M
XLogP1.14
TPSA254.22 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.93
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze lithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide?
The IUPAC name of lithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide (CID 159923184) is lithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide.
What is the SMILES notation for lithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide?
The canonical SMILES for lithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide is CCOC(=O)CCNC(=O)CC[C@@]1(C)C(=O)CC[C@@H]2[C@@H]1C(=O)C[C@]1(C)C(=O)CC[C@@H]21.C[C@]1(CCC(=O)NCCC(=O)O)C(=O)CC[C@@H]2[C@@H]1C(=O)C[C@]1(C)C(=O)CC[C@@H]21.[Li+].[OH-].
What is the InChIKey of lithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide?
The InChIKey is NYRDYEKMOUYLSZ-ZHEIMFGVSA-M. The full InChI is InChI=1S/C23H33NO6.C21H29NO6.Li.H2O/c1-4-30-20(29)10-12-24-19(28)9-11-22(2)17(26)7-5-14-15-6-8-18(27)23(15,3)13-16(25)21(14)22;1-20(9-7-17(26)22-10-8-18(27)28)15(24)5-3-12-13-4-6-16(25)21(13,2)11-14(23)19(12)20;;/h14-15,21H,4-13H2,1-3H3,(H,24,28);12-13,19H,3-11H2,1-2H3,(H,22,26)(H,27,28);;1H2/q;;+1;/p-1/t14-,15-,21+,22-,23-;12-,13-,19+,20-,21-;;/m00../s1.
What are the key properties of lithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide?
lithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide has a molecular weight of 834.93 g/mol, XLogP of 1.14, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide is sourced from PubChem (CID 159923184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).