lithium;(1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;ethyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;molecular iodine;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrate

C81H126I2LiN9O25 — CID 169429440

About lithium;(1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;ethyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;molecular iodine;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrate

lithium;(1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;ethyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;molecular iodine;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrate (PubChem CID 169429440) has the molecular formula C81H126I2LiN9O25 and a molecular weight of 1886.69 g/mol. Its IUPAC name is lithium;(1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;ethyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;molecular iodine;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrate.

Molecular Properties

• Compound Name: lithium;(1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;ethyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;molecular iodine;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrate
• PubChem CID: 169429440
• Molecular Formula: C81H126I2LiN9O25
• Molecular Weight: 1886.69 g/mol
• Exact Mass: 1885.71
• IUPAC Name: lithium;(1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;ethyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;molecular iodine;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrate
• SMILES: C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.CC(=O)O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)O)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)N2.II.O.[H-].[Li+]
• InChI: InChI=1S/C29H45N3O8.C27H41N3O8.C25H37N3O8.I2.Li.H2O.H/c1-8-11-12-13-14-15-22(30-27(37)40-28(5,6)7)25(35)32-18-21(39-19(4)33)16-23(32)24(34)31-29(17-20(29)9-2)26(36)38-10-3;1-6-36-24(34)27-15-18(27)12-10-8-7-9-11-13-20(28-25(35)38-26(3,4)5)23(33)30-16-19(37-17(2)31)14-21(30)22(32)29-27;1-15(29)35-17-12-19-20(30)27-25(22(32)33)13-16(25)10-8-6-5-7-9-11-18(21(31)28(19)14-17)26-23(34)36-24(2,3)4;1-2;;;/h8-9,20-23H,1-2,10-18H2,3-7H3,(H,30,37)(H,31,34);10,12,18-21H,6-9,11,13-16H2,1-5H3,(H,28,35)(H,29,32);8,10,16-19H,5-7,9,11-14H2,1-4H3,(H,26,34)(H,27,30)(H,32,33);;;1H2;/q;;;;+1;;-1/b;12-10-;10-8-;;;;/t20-,21-,22+,23+,29-;18-,19-,20+,21+,27-;16-,17-,18+,19+,25-;;;;/m111..../s1
• InChIKey: LYBAFWFUVLCDNM-LUABBDLWSA-N
• XLogP: 5.50
• TPSA: 463.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1886.69
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;(1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;ethyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;molecular iodine;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrate?

The IUPAC name of lithium;(1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;ethyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;molecular iodine;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrate (CID 169429440) is lithium;(1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;ethyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;molecular iodine;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrate.

What is the SMILES notation for lithium;(1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;ethyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;molecular iodine;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrate?

The canonical SMILES for lithium;(1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;ethyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;molecular iodine;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrate is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.CC(=O)O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)O)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)N2.II.O.[H-].[Li+].

What is the InChIKey of lithium;(1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;ethyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;molecular iodine;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrate?

The InChIKey is LYBAFWFUVLCDNM-LUABBDLWSA-N. The full InChI is InChI=1S/C29H45N3O8.C27H41N3O8.C25H37N3O8.I2.Li.H2O.H/c1-8-11-12-13-14-15-22(30-27(37)40-28(5,6)7)25(35)32-18-21(39-19(4)33)16-23(32)24(34)31-29(17-20(29)9-2)26(36)38-10-3;1-6-36-24(34)27-15-18(27)12-10-8-7-9-11-13-20(28-25(35)38-26(3,4)5)23(33)30-16-19(37-17(2)31)14-21(30)22(32)29-27;1-15(29)35-17-12-19-20(30)27-25(22(32)33)13-16(25)10-8-6-5-7-9-11-18(21(31)28(19)14-17)26-23(34)36-24(2,3)4;1-2;;;/h8-9,20-23H,1-2,10-18H2,3-7H3,(H,30,37)(H,31,34);10,12,18-21H,6-9,11,13-16H2,1-5H3,(H,28,35)(H,29,32);8,10,16-19H,5-7,9,11-14H2,1-4H3,(H,26,34)(H,27,30)(H,32,33);;;1H2;/q;;;;+1;;-1/b;12-10-;10-8-;;;;/t20-,21-,22+,23+,29-;18-,19-,20+,21+,27-;16-,17-,18+,19+,25-;;;;/m111..../s1.

What are the key properties of lithium;(1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;ethyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;molecular iodine;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrate?

lithium;(1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;ethyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;molecular iodine;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrate has a molecular weight of 1886.69 g/mol, XLogP of 5.50, 21 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;ethyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydride;molecular iodine;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrate is sourced from PubChem (CID 169429440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).