CID 165028021

C162H208B2Cl2F17N25NaO17S9 — CID 165028021

IUPAC—
SMILESCC1(C)OB(c2ccc3sc(C4CCN(CC(F)F)CC4)nc3c2)OC1(C)C.CS(=O)(=O)OCC(F)F.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C4CCN(CC(F)F)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4CCN(CC(F)F)CC4)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4CCN(CC(F)F)CC4)nc3c2)NC1.Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(CC(F)F)CC4)nc3c2)cnc1N.Cc1cc(NC(=O)C(=O)O)cnc1N.Clc1ccc2sc(C3CCNCC3)nc2c1.FC(F)CN1CCC(c2nc3cc(Cl)ccc3s2)CC1.[B].[H-].[Na+]
InChIInChI=1S/C28H34F2N6O2S.C25H33F2N3O2S.C20H27BF2N2O2S.C20H27F2N3S.C20H25F2N3S.C14H15ClF2N2S.C12H13ClN2S.C12H18F3NO5S.C8H9N3O3.C3H6F2O3S.B.Na.H/c1-16-3-5-22(36(14-16)28(38)26(37)33-20-11-17(2)25(31)32-13-20)19-4-6-23-21(12-19)34-27(39-23)18-7-9-35(10-8-18)15-24(29)30;1-16-5-7-20(30(14-16)24(31)32-25(2,3)4)18-6-8-21-19(13-18)28-23(33-21)17-9-11-29(12-10-17)15-22(26)27;1-19(2)20(3,4)27-21(26-19)14-5-6-16-15(11-14)24-18(28-16)13-7-9-25(10-8-13)12-17(22)23;2*1-13-2-4-16(23-11-13)15-3-5-18-17(10-15)24-20(26-18)14-6-8-25(9-7-14)12-19(21)22;15-10-1-2-12-11(7-10)18-14(20-12)9-3-5-19(6-4-9)8-13(16)17;13-9-1-2-11-10(7-9)15-12(16-11)8-3-5-14-6-4-8;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14;1-9(6,7)8-2-3(4)5;;;/h4,6,11-13,16,18,22,24H,3,5,7-10,14-15H2,1-2H3,(H2,31,32)(H,33,37);6-8,13,16-17,22H,5,9-12,14-15H2,1-4H3;5-6,11,13,17H,7-10,12H2,1-4H3;3,5,10,13-14,16,19,23H,2,4,6-9,11-12H2,1H3;3,5,10,13-14,19H,2,4,6-9,11-12H2,1H3;1-2,7,9,13H,3-6,8H2;1-2,7-8,14H,3-6H2;6,8H,5,7H2,1-4H3;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14);3H,2H2,1H3;;;/q;;;;;;;;;;;+1;-1/t16-,22+;16-;;13-,16+;13-;;;8-;;;;;/m00.00..0...../s1
InChIKeyAMUJDPNQBAJPRF-XCWMIFHNSA-N
MW3504.69 g/mol
LogP32.87
Rot. Bonds31

About CID 165028021

CID 165028021 (PubChem CID 165028021) has the molecular formula C162H208B2Cl2F17N25NaO17S9 and a molecular weight of 3504.69 g/mol.

Molecular Properties

Compound NameCID 165028021
PubChem CID165028021
Molecular FormulaC162H208B2Cl2F17N25NaO17S9
Molecular Weight3504.69 g/mol
Exact Mass3501.29
IUPAC Name—
SMILESCC1(C)OB(c2ccc3sc(C4CCN(CC(F)F)CC4)nc3c2)OC1(C)C.CS(=O)(=O)OCC(F)F.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C4CCN(CC(F)F)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4CCN(CC(F)F)CC4)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4CCN(CC(F)F)CC4)nc3c2)NC1.Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(CC(F)F)CC4)nc3c2)cnc1N.Cc1cc(NC(=O)C(=O)O)cnc1N.Clc1ccc2sc(C3CCNCC3)nc2c1.FC(F)CN1CCC(c2nc3cc(Cl)ccc3s2)CC1.[B].[H-].[Na+]
InChIInChI=1S/C28H34F2N6O2S.C25H33F2N3O2S.C20H27BF2N2O2S.C20H27F2N3S.C20H25F2N3S.C14H15ClF2N2S.C12H13ClN2S.C12H18F3NO5S.C8H9N3O3.C3H6F2O3S.B.Na.H/c1-16-3-5-22(36(14-16)28(38)26(37)33-20-11-17(2)25(31)32-13-20)19-4-6-23-21(12-19)34-27(39-23)18-7-9-35(10-8-18)15-24(29)30;1-16-5-7-20(30(14-16)24(31)32-25(2,3)4)18-6-8-21-19(13-18)28-23(33-21)17-9-11-29(12-10-17)15-22(26)27;1-19(2)20(3,4)27-21(26-19)14-5-6-16-15(11-14)24-18(28-16)13-7-9-25(10-8-13)12-17(22)23;2*1-13-2-4-16(23-11-13)15-3-5-18-17(10-15)24-20(26-18)14-6-8-25(9-7-14)12-19(21)22;15-10-1-2-12-11(7-10)18-14(20-12)9-3-5-19(6-4-9)8-13(16)17;13-9-1-2-11-10(7-9)15-12(16-11)8-3-5-14-6-4-8;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14;1-9(6,7)8-2-3(4)5;;;/h4,6,11-13,16,18,22,24H,3,5,7-10,14-15H2,1-2H3,(H2,31,32)(H,33,37);6-8,13,16-17,22H,5,9-12,14-15H2,1-4H3;5-6,11,13,17H,7-10,12H2,1-4H3;3,5,10,13-14,16,19,23H,2,4,6-9,11-12H2,1H3;3,5,10,13-14,19H,2,4,6-9,11-12H2,1H3;1-2,7,9,13H,3-6,8H2;1-2,7-8,14H,3-6H2;6,8H,5,7H2,1-4H3;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14);3H,2H2,1H3;;;/q;;;;;;;;;;;+1;-1/t16-,22+;16-;;13-,16+;13-;;;8-;;;;;/m00.00..0...../s1
InChIKeyAMUJDPNQBAJPRF-XCWMIFHNSA-N
XLogP32.87
TPSA504.00 Ų
H-Bond Donors7
H-Bond Acceptors43
Rotatable Bonds31
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003504.69
LogP ≤ 532.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 165028021?
The IUPAC name of CID 165028021 (CID 165028021) is not available.
What is the SMILES notation for CID 165028021?
The canonical SMILES for CID 165028021 is CC1(C)OB(c2ccc3sc(C4CCN(CC(F)F)CC4)nc3c2)OC1(C)C.CS(=O)(=O)OCC(F)F.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C4CCN(CC(F)F)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4CCN(CC(F)F)CC4)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4CCN(CC(F)F)CC4)nc3c2)NC1.Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(CC(F)F)CC4)nc3c2)cnc1N.Cc1cc(NC(=O)C(=O)O)cnc1N.Clc1ccc2sc(C3CCNCC3)nc2c1.FC(F)CN1CCC(c2nc3cc(Cl)ccc3s2)CC1.[B].[H-].[Na+].
What is the InChIKey of CID 165028021?
The InChIKey is AMUJDPNQBAJPRF-XCWMIFHNSA-N. The full InChI is InChI=1S/C28H34F2N6O2S.C25H33F2N3O2S.C20H27BF2N2O2S.C20H27F2N3S.C20H25F2N3S.C14H15ClF2N2S.C12H13ClN2S.C12H18F3NO5S.C8H9N3O3.C3H6F2O3S.B.Na.H/c1-16-3-5-22(36(14-16)28(38)26(37)33-20-11-17(2)25(31)32-13-20)19-4-6-23-21(12-19)34-27(39-23)18-7-9-35(10-8-18)15-24(29)30;1-16-5-7-20(30(14-16)24(31)32-25(2,3)4)18-6-8-21-19(13-18)28-23(33-21)17-9-11-29(12-10-17)15-22(26)27;1-19(2)20(3,4)27-21(26-19)14-5-6-16-15(11-14)24-18(28-16)13-7-9-25(10-8-13)12-17(22)23;2*1-13-2-4-16(23-11-13)15-3-5-18-17(10-15)24-20(26-18)14-6-8-25(9-7-14)12-19(21)22;15-10-1-2-12-11(7-10)18-14(20-12)9-3-5-19(6-4-9)8-13(16)17;13-9-1-2-11-10(7-9)15-12(16-11)8-3-5-14-6-4-8;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14;1-9(6,7)8-2-3(4)5;;;/h4,6,11-13,16,18,22,24H,3,5,7-10,14-15H2,1-2H3,(H2,31,32)(H,33,37);6-8,13,16-17,22H,5,9-12,14-15H2,1-4H3;5-6,11,13,17H,7-10,12H2,1-4H3;3,5,10,13-14,16,19,23H,2,4,6-9,11-12H2,1H3;3,5,10,13-14,19H,2,4,6-9,11-12H2,1H3;1-2,7,9,13H,3-6,8H2;1-2,7-8,14H,3-6H2;6,8H,5,7H2,1-4H3;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14);3H,2H2,1H3;;;/q;;;;;;;;;;;+1;-1/t16-,22+;16-;;13-,16+;13-;;;8-;;;;;/m00.00..0...../s1.
What are the key properties of CID 165028021?
CID 165028021 has a molecular weight of 3504.69 g/mol, XLogP of 32.87, 31 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165028021 is sourced from PubChem (CID 165028021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).