CID 165080994

C89H123BF3N11NaO10S5 — CID 165080994

IUPAC—
SMILESC.CC(C)CC1C=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)CC1C.CC(C)CC1C=C(c2ccc3scnc3c2)N(C(=O)OC(C)(C)C)CC1C.CC(C)CC1C=C(c2ccc3scnc3c2)NCC1C.CC(C)CC1C[C@H](c2ccc3scnc3c2)NC[C@H]1C.Cc1cc(NC(=O)C(=O)O)cnc1N.Cc1ccc2scnc2c1.[B].[H-].[Na+]
InChIInChI=1S/C22H30N2O2S.C17H24N2S.C17H22N2S.C16H26F3NO5S.C8H9N3O3.C8H7NS.CH4.B.Na.H/c1-14(2)9-17-11-19(16-7-8-20-18(10-16)23-13-27-20)24(12-15(17)3)21(25)26-22(4,5)6;2*1-11(2)6-14-8-15(18-9-12(14)3)13-4-5-17-16(7-13)19-10-20-17;1-10(2)7-12-8-13(25-26(22,23)16(17,18)19)20(9-11(12)3)14(21)24-15(4,5)6;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14;1-6-2-3-8-7(4-6)9-5-10-8;;;;/h7-8,10-11,13-15,17H,9,12H2,1-6H3;4-5,7,10-12,14-15,18H,6,8-9H2,1-3H3;4-5,7-8,10-12,14,18H,6,9H2,1-3H3;8,10-12H,7,9H2,1-6H3;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14);2-5H,1H3;1H4;;;/q;;;;;;;;+1;-1/t;12-,14?,15-;;;;;;;;/m.1......../s1
InChIKeyFOAKICFFMAGLTP-DRZYSEGPSA-N
MW1758.16 g/mol
LogP19.57
Rot. Bonds14

About CID 165080994

CID 165080994 (PubChem CID 165080994) has the molecular formula C89H123BF3N11NaO10S5 and a molecular weight of 1758.16 g/mol.

Molecular Properties

Compound NameCID 165080994
PubChem CID165080994
Molecular FormulaC89H123BF3N11NaO10S5
Molecular Weight1758.16 g/mol
Exact Mass1756.80
IUPAC Name—
SMILESC.CC(C)CC1C=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)CC1C.CC(C)CC1C=C(c2ccc3scnc3c2)N(C(=O)OC(C)(C)C)CC1C.CC(C)CC1C=C(c2ccc3scnc3c2)NCC1C.CC(C)CC1C[C@H](c2ccc3scnc3c2)NC[C@H]1C.Cc1cc(NC(=O)C(=O)O)cnc1N.Cc1ccc2scnc2c1.[B].[H-].[Na+]
InChIInChI=1S/C22H30N2O2S.C17H24N2S.C17H22N2S.C16H26F3NO5S.C8H9N3O3.C8H7NS.CH4.B.Na.H/c1-14(2)9-17-11-19(16-7-8-20-18(10-16)23-13-27-20)24(12-15(17)3)21(25)26-22(4,5)6;2*1-11(2)6-14-8-15(18-9-12(14)3)13-4-5-17-16(7-13)19-10-20-17;1-10(2)7-12-8-13(25-26(22,23)16(17,18)19)20(9-11(12)3)14(21)24-15(4,5)6;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14;1-6-2-3-8-7(4-6)9-5-10-8;;;;/h7-8,10-11,13-15,17H,9,12H2,1-6H3;4-5,7,10-12,14-15,18H,6,8-9H2,1-3H3;4-5,7-8,10-12,14,18H,6,9H2,1-3H3;8,10-12H,7,9H2,1-6H3;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14);2-5H,1H3;1H4;;;/q;;;;;;;;+1;-1/t;12-,14?,15-;;;;;;;;/m.1......../s1
InChIKeyFOAKICFFMAGLTP-DRZYSEGPSA-N
XLogP19.57
TPSA283.38 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001758.16
LogP ≤ 519.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

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 165080994?
The IUPAC name of CID 165080994 (CID 165080994) is not available.
What is the SMILES notation for CID 165080994?
The canonical SMILES for CID 165080994 is C.CC(C)CC1C=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)CC1C.CC(C)CC1C=C(c2ccc3scnc3c2)N(C(=O)OC(C)(C)C)CC1C.CC(C)CC1C=C(c2ccc3scnc3c2)NCC1C.CC(C)CC1C[C@H](c2ccc3scnc3c2)NC[C@H]1C.Cc1cc(NC(=O)C(=O)O)cnc1N.Cc1ccc2scnc2c1.[B].[H-].[Na+].
What is the InChIKey of CID 165080994?
The InChIKey is FOAKICFFMAGLTP-DRZYSEGPSA-N. The full InChI is InChI=1S/C22H30N2O2S.C17H24N2S.C17H22N2S.C16H26F3NO5S.C8H9N3O3.C8H7NS.CH4.B.Na.H/c1-14(2)9-17-11-19(16-7-8-20-18(10-16)23-13-27-20)24(12-15(17)3)21(25)26-22(4,5)6;2*1-11(2)6-14-8-15(18-9-12(14)3)13-4-5-17-16(7-13)19-10-20-17;1-10(2)7-12-8-13(25-26(22,23)16(17,18)19)20(9-11(12)3)14(21)24-15(4,5)6;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14;1-6-2-3-8-7(4-6)9-5-10-8;;;;/h7-8,10-11,13-15,17H,9,12H2,1-6H3;4-5,7,10-12,14-15,18H,6,8-9H2,1-3H3;4-5,7-8,10-12,14,18H,6,9H2,1-3H3;8,10-12H,7,9H2,1-6H3;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14);2-5H,1H3;1H4;;;/q;;;;;;;;+1;-1/t;12-,14?,15-;;;;;;;;/m.1......../s1.
What are the key properties of CID 165080994?
CID 165080994 has a molecular weight of 1758.16 g/mol, XLogP of 19.57, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165080994 is sourced from PubChem (CID 165080994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).