disodium;deuterio(fluoro)methane;(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-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;2-methylpropan-2-olate;tribromoborane

C67H89BBr3FN6Na2O6 — CID 158623414

About disodium;deuterio(fluoro)methane;(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-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;2-methylpropan-2-olate;tribromoborane

disodium;deuterio(fluoro)methane;(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-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;2-methylpropan-2-olate;tribromoborane (PubChem CID 158623414) has the molecular formula C67H89BBr3FN6Na2O6 and a molecular weight of 1390.99 g/mol. Its IUPAC name is disodium;deuterio(fluoro)methane;(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-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;2-methylpropan-2-olate;tribromoborane.

Molecular Properties

• Compound Name: disodium;deuterio(fluoro)methane;(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-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;2-methylpropan-2-olate;tribromoborane
• PubChem CID: 158623414
• Molecular Formula: C67H89BBr3FN6Na2O6
• Molecular Weight: 1390.99 g/mol
• Exact Mass: 1387.43
• IUPAC Name: disodium;deuterio(fluoro)methane;(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-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;2-methylpropan-2-olate;tribromoborane
• SMILES: BrB(Br)Br.CC(C)(C)[O-].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]1CC2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.[2H]CF.[Na+].[Na+]
• InChI: InChI=1S/C22H28N2O2.C21H26N2O2.C19H24N2O.C4H9O.CH3F.BBr3.2Na/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;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;1-4(2,3)5;1-2;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);3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;1-3H3;1H3;;;/q;;;-1;;;2*+1/p-1/t14?,15-,20?,22-;13?,14-,19?,21-;11?,12-,16-,19?;;;;;/m000...../s1/i;;;;1D
• InChIKey: HYGZLFDOOCLPHC-TXCROKILSA-M
• XLogP: 6.23
• TPSA: 166.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1390.99
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;deuterio(fluoro)methane;(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-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;2-methylpropan-2-olate;tribromoborane?

The IUPAC name of disodium;deuterio(fluoro)methane;(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-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;2-methylpropan-2-olate;tribromoborane (CID 158623414) is disodium;deuterio(fluoro)methane;(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-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;2-methylpropan-2-olate;tribromoborane.

What is the SMILES notation for disodium;deuterio(fluoro)methane;(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-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;2-methylpropan-2-olate;tribromoborane?

The canonical SMILES for disodium;deuterio(fluoro)methane;(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-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;2-methylpropan-2-olate;tribromoborane is BrB(Br)Br.CC(C)(C)[O-].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]1CC2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.[2H]CF.[Na+].[Na+].

What is the InChIKey of disodium;deuterio(fluoro)methane;(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-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;2-methylpropan-2-olate;tribromoborane?

The InChIKey is HYGZLFDOOCLPHC-TXCROKILSA-M. The full InChI is InChI=1S/C22H28N2O2.C21H26N2O2.C19H24N2O.C4H9O.CH3F.BBr3.2Na/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;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;1-4(2,3)5;1-2;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);3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;1-3H3;1H3;;;/q;;;-1;;;2*+1/p-1/t14?,15-,20?,22-;13?,14-,19?,21-;11?,12-,16-,19?;;;;;/m000...../s1/i;;;;1D;;;.

What are the key properties of disodium;deuterio(fluoro)methane;(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-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;2-methylpropan-2-olate;tribromoborane?

disodium;deuterio(fluoro)methane;(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-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;2-methylpropan-2-olate;tribromoborane has a molecular weight of 1390.99 g/mol, XLogP of 6.23, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;deuterio(fluoro)methane;(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-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;2-methylpropan-2-olate;tribromoborane is sourced from PubChem (CID 158623414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).