CID 165055733

C142H190B2Br2F6N18NaO23S8 — CID 165055733

IUPAC—
SMILESBrc1ccc2sc(C3COC3)nc2c1.C.C.C.C.C.C.C.CC1(C)OB(c2ccc3sc(C4COC4)nc3c2)OC1(C)C.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4COC4)nc3c2)=NC1.C[C@H]1CCC(c2ccc3sc(C4COC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC[C@H](c2ccc3sc(C4COC4)nc3c2)NC1.Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4COC4)nc3c2)cnc1N.Cc1cc(NC(=O)C(=O)O)cnc1N.Nc1cc(Br)ccc1S.O=CC(F)(F)F.O=CC1COC1.[B].[H-].[Na+]
InChIInChI=1S/C24H27N5O3S.C21H28N2O3S.C16H20BNO3S.C16H20N2OS.C16H18N2OS.C12H18F3NO5S.C10H8BrNOS.C8H9N3O3.C6H6BrNS.C4H6O2.C2HF3O.7CH4.B.Na.H/c1-13-3-5-19(15-4-6-20-18(8-15)28-23(33-20)16-11-32-12-16)29(10-13)24(31)22(30)27-17-7-14(2)21(25)26-9-17;1-13-5-7-17(23(10-13)20(24)26-21(2,3)4)14-6-8-18-16(9-14)22-19(27-18)15-11-25-12-15;1-15(2)16(3,4)21-17(20-15)11-5-6-13-12(7-11)18-14(22-13)10-8-19-9-10;2*1-10-2-4-13(17-7-10)11-3-5-15-14(6-11)18-16(20-15)12-8-19-9-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;11-7-1-2-9-8(3-7)12-10(14-9)6-4-13-5-6;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14;7-4-1-2-6(9)5(8)3-4;5-1-4-2-6-3-4;3-2(4,5)1-6;;;;;;;;;;/h4,6-9,13,16,19H,3,5,10-12H2,1-2H3,(H2,25,26)(H,27,30);6,8-9,13,15,17H,5,7,10-12H2,1-4H3;5-7,10H,8-9H2,1-4H3;3,5-6,10,12-13,17H,2,4,7-9H2,1H3;3,5-6,10,12H,2,4,7-9H2,1H3;6,8H,5,7H2,1-4H3;1-3,6H,4-5H2;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14);1-3,9H,8H2;1,4H,2-3H2;1H;7*1H4;;;/q;;;;;;;;;;;;;;;;;;;+1;-1/t13-,19+;13-,17?;;10-,13+;10-;8-;;;;;;;;;;;;;;;/m00.000.............../s1
InChIKeyIGBNHAYPSOFOKJ-ZYRPPNDSSA-N
MW3092.13 g/mol
LogP28.79
Rot. Bonds16

About CID 165055733

CID 165055733 (PubChem CID 165055733) has the molecular formula C142H190B2Br2F6N18NaO23S8 and a molecular weight of 3092.13 g/mol.

Molecular Properties

Compound NameCID 165055733
PubChem CID165055733
Molecular FormulaC142H190B2Br2F6N18NaO23S8
Molecular Weight3092.13 g/mol
Exact Mass3088.04
IUPAC Name—
SMILESBrc1ccc2sc(C3COC3)nc2c1.C.C.C.C.C.C.C.CC1(C)OB(c2ccc3sc(C4COC4)nc3c2)OC1(C)C.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4COC4)nc3c2)=NC1.C[C@H]1CCC(c2ccc3sc(C4COC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC[C@H](c2ccc3sc(C4COC4)nc3c2)NC1.Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4COC4)nc3c2)cnc1N.Cc1cc(NC(=O)C(=O)O)cnc1N.Nc1cc(Br)ccc1S.O=CC(F)(F)F.O=CC1COC1.[B].[H-].[Na+]
InChIInChI=1S/C24H27N5O3S.C21H28N2O3S.C16H20BNO3S.C16H20N2OS.C16H18N2OS.C12H18F3NO5S.C10H8BrNOS.C8H9N3O3.C6H6BrNS.C4H6O2.C2HF3O.7CH4.B.Na.H/c1-13-3-5-19(15-4-6-20-18(8-15)28-23(33-20)16-11-32-12-16)29(10-13)24(31)22(30)27-17-7-14(2)21(25)26-9-17;1-13-5-7-17(23(10-13)20(24)26-21(2,3)4)14-6-8-18-16(9-14)22-19(27-18)15-11-25-12-15;1-15(2)16(3,4)21-17(20-15)11-5-6-13-12(7-11)18-14(22-13)10-8-19-9-10;2*1-10-2-4-13(17-7-10)11-3-5-15-14(6-11)18-16(20-15)12-8-19-9-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;11-7-1-2-9-8(3-7)12-10(14-9)6-4-13-5-6;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14;7-4-1-2-6(9)5(8)3-4;5-1-4-2-6-3-4;3-2(4,5)1-6;;;;;;;;;;/h4,6-9,13,16,19H,3,5,10-12H2,1-2H3,(H2,25,26)(H,27,30);6,8-9,13,15,17H,5,7,10-12H2,1-4H3;5-7,10H,8-9H2,1-4H3;3,5-6,10,12-13,17H,2,4,7-9H2,1H3;3,5-6,10,12H,2,4,7-9H2,1H3;6,8H,5,7H2,1-4H3;1-3,6H,4-5H2;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14);1-3,9H,8H2;1,4H,2-3H2;1H;7*1H4;;;/q;;;;;;;;;;;;;;;;;;;+1;-1/t13-,19+;13-,17?;;10-,13+;10-;8-;;;;;;;;;;;;;;;/m00.000.............../s1
InChIKeyIGBNHAYPSOFOKJ-ZYRPPNDSSA-N
XLogP28.79
TPSA541.04 Ų
H-Bond Donors8
H-Bond Acceptors42
Rotatable Bonds16
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003092.13
LogP ≤ 528.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165055733?
The IUPAC name of CID 165055733 (CID 165055733) is not available.
What is the SMILES notation for CID 165055733?
The canonical SMILES for CID 165055733 is Brc1ccc2sc(C3COC3)nc2c1.C.C.C.C.C.C.C.CC1(C)OB(c2ccc3sc(C4COC4)nc3c2)OC1(C)C.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4COC4)nc3c2)=NC1.C[C@H]1CCC(c2ccc3sc(C4COC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC[C@H](c2ccc3sc(C4COC4)nc3c2)NC1.Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4COC4)nc3c2)cnc1N.Cc1cc(NC(=O)C(=O)O)cnc1N.Nc1cc(Br)ccc1S.O=CC(F)(F)F.O=CC1COC1.[B].[H-].[Na+].
What is the InChIKey of CID 165055733?
The InChIKey is IGBNHAYPSOFOKJ-ZYRPPNDSSA-N. The full InChI is InChI=1S/C24H27N5O3S.C21H28N2O3S.C16H20BNO3S.C16H20N2OS.C16H18N2OS.C12H18F3NO5S.C10H8BrNOS.C8H9N3O3.C6H6BrNS.C4H6O2.C2HF3O.7CH4.B.Na.H/c1-13-3-5-19(15-4-6-20-18(8-15)28-23(33-20)16-11-32-12-16)29(10-13)24(31)22(30)27-17-7-14(2)21(25)26-9-17;1-13-5-7-17(23(10-13)20(24)26-21(2,3)4)14-6-8-18-16(9-14)22-19(27-18)15-11-25-12-15;1-15(2)16(3,4)21-17(20-15)11-5-6-13-12(7-11)18-14(22-13)10-8-19-9-10;2*1-10-2-4-13(17-7-10)11-3-5-15-14(6-11)18-16(20-15)12-8-19-9-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;11-7-1-2-9-8(3-7)12-10(14-9)6-4-13-5-6;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14;7-4-1-2-6(9)5(8)3-4;5-1-4-2-6-3-4;3-2(4,5)1-6;;;;;;;;;;/h4,6-9,13,16,19H,3,5,10-12H2,1-2H3,(H2,25,26)(H,27,30);6,8-9,13,15,17H,5,7,10-12H2,1-4H3;5-7,10H,8-9H2,1-4H3;3,5-6,10,12-13,17H,2,4,7-9H2,1H3;3,5-6,10,12H,2,4,7-9H2,1H3;6,8H,5,7H2,1-4H3;1-3,6H,4-5H2;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14);1-3,9H,8H2;1,4H,2-3H2;1H;7*1H4;;;/q;;;;;;;;;;;;;;;;;;;+1;-1/t13-,19+;13-,17?;;10-,13+;10-;8-;;;;;;;;;;;;;;;/m00.000.............../s1.
What are the key properties of CID 165055733?
CID 165055733 has a molecular weight of 3092.13 g/mol, XLogP of 28.79, 16 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165055733 is sourced from PubChem (CID 165055733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).