dilithium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;propane-1-thiol;tribromoborane;hydrochloride

C85H109BBr3ClLi2N8O8S — CID 157483552

About dilithium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;propane-1-thiol;tribromoborane;hydrochloride

dilithium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;propane-1-thiol;tribromoborane;hydrochloride (PubChem CID 157483552) has the molecular formula C85H109BBr3ClLi2N8O8S and a molecular weight of 1702.78 g/mol. Its IUPAC name is dilithium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;propane-1-thiol;tribromoborane;hydrochloride.

Molecular Properties

• Compound Name: dilithium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;propane-1-thiol;tribromoborane;hydrochloride
• PubChem CID: 157483552
• Molecular Formula: C85H109BBr3ClLi2N8O8S
• Molecular Weight: 1702.78 g/mol
• Exact Mass: 1698.57
• IUPAC Name: dilithium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;propane-1-thiol;tribromoborane;hydrochloride
• SMILES: BrB(Br)Br.CCCS.CC[C@H]1CC2CN3CCc4c([nH]c5ccc(C)cc45)[C@@](C(=O)OC)(C2)C13.CC[C@H]1CC2CN3CCc4c([nH]c5ccc(C)cc45)[C@@](C(=O)[O-])(C2)C13.CC[C@H]1CC2CN3CCc4c([nH]c5ccc(O)cc45)[C@@](C(=O)[O-])(C2)C13.CC[C@H]1CC2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.Cl.[Li+].[Li+]
• InChI: InChI=1S/C22H28N2O2.C21H26N2O2.C20H24N2O3.C19H24N2O.C3H8S.BBr3.ClH.2Li/c1-4-15-10-14-11-22(21(25)26-3)19-16(7-8-24(12-14)20(15)22)17-9-13(2)5-6-18(17)23-19;1-3-14-9-13-10-21(20(24)25)18-15(6-7-23(11-13)19(14)21)16-8-12(2)4-5-17(16)22-18;1-2-12-7-11-9-20(19(24)25)17-14(5-6-22(10-11)18(12)20)15-8-13(23)3-4-16(15)21-17;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;1-2-3-4;2-1(3)4;;;/h5-6,9,14-15,20,23H,4,7-8,10-12H2,1-3H3;4-5,8,13-14,19,22H,3,6-7,9-11H2,1-2H3,(H,24,25);3-4,8,11-12,18,21,23H,2,5-7,9-10H2,1H3,(H,24,25);3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;4H,2-3H2,1H3;;1H;;/q;;;;;;;2*+1/p-2/t14?,15-,20?,22-;13?,14-,19?,21-;11?,12-,18?,20-;11?,12-,16-,19?;;;;;/m0000...../s1
• InChIKey: XZXZOTYJMXKGTP-HTEHBMCLSA-L
• XLogP: 8.79
• TPSA: 223.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1702.78
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dilithium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;propane-1-thiol;tribromoborane;hydrochloride?

The IUPAC name of dilithium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;propane-1-thiol;tribromoborane;hydrochloride (CID 157483552) is dilithium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;propane-1-thiol;tribromoborane;hydrochloride.

What is the SMILES notation for dilithium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;propane-1-thiol;tribromoborane;hydrochloride?

The canonical SMILES for dilithium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;propane-1-thiol;tribromoborane;hydrochloride is BrB(Br)Br.CCCS.CC[C@H]1CC2CN3CCc4c([nH]c5ccc(C)cc45)[C@@](C(=O)OC)(C2)C13.CC[C@H]1CC2CN3CCc4c([nH]c5ccc(C)cc45)[C@@](C(=O)[O-])(C2)C13.CC[C@H]1CC2CN3CCc4c([nH]c5ccc(O)cc45)[C@@](C(=O)[O-])(C2)C13.CC[C@H]1CC2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.Cl.[Li+].[Li+].

What is the InChIKey of dilithium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;propane-1-thiol;tribromoborane;hydrochloride?

The InChIKey is XZXZOTYJMXKGTP-HTEHBMCLSA-L. The full InChI is InChI=1S/C22H28N2O2.C21H26N2O2.C20H24N2O3.C19H24N2O.C3H8S.BBr3.ClH.2Li/c1-4-15-10-14-11-22(21(25)26-3)19-16(7-8-24(12-14)20(15)22)17-9-13(2)5-6-18(17)23-19;1-3-14-9-13-10-21(20(24)25)18-15(6-7-23(11-13)19(14)21)16-8-12(2)4-5-17(16)22-18;1-2-12-7-11-9-20(19(24)25)17-14(5-6-22(10-11)18(12)20)15-8-13(23)3-4-16(15)21-17;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;1-2-3-4;2-1(3)4;;;/h5-6,9,14-15,20,23H,4,7-8,10-12H2,1-3H3;4-5,8,13-14,19,22H,3,6-7,9-11H2,1-2H3,(H,24,25);3-4,8,11-12,18,21,23H,2,5-7,9-10H2,1H3,(H,24,25);3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;4H,2-3H2,1H3;;1H;;/q;;;;;;;2*+1/p-2/t14?,15-,20?,22-;13?,14-,19?,21-;11?,12-,18?,20-;11?,12-,16-,19?;;;;;/m0000...../s1.

What are the key properties of dilithium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;propane-1-thiol;tribromoborane;hydrochloride?

dilithium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;propane-1-thiol;tribromoborane;hydrochloride has a molecular weight of 1702.78 g/mol, XLogP of 8.79, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate;propane-1-thiol;tribromoborane;hydrochloride is sourced from PubChem (CID 157483552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).