CID 165092562

C83H137B2F3N12NaO13S — CID 165092562

IUPAC—
SMILESC.C.CC1(C)OB(c2cccnc2)OC1(C)C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cccnc2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cccnc2)=NC1.CNC(=O)N1CCCC([C@H]2CC[C@H](C)CN2)C1.CNC(=O)N1CCCC([C@H]2CC[C@H](C)CN2C(=O)OC(C)(C)C)C1.[B].[H-].[Na+]
InChIInChI=1S/C18H33N3O3.C16H22N2O2.C13H25N3O.C12H18F3NO5S.C11H16BNO2.C11H14N2.2CH4.B.Na.H/c1-13-8-9-15(21(11-13)17(23)24-18(2,3)4)14-7-6-10-20(12-14)16(22)19-5;1-12-7-8-14(13-6-5-9-17-10-13)18(11-12)15(19)20-16(2,3)4;1-10-5-6-12(15-8-10)11-4-3-7-16(9-11)13(17)14-2;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9;1-9-4-5-11(13-7-9)10-3-2-6-12-8-10;;;;;/h13-15H,6-12H2,1-5H3,(H,19,22);5-6,8-10,12H,7,11H2,1-4H3;10-12,15H,3-9H2,1-2H3,(H,14,17);6,8H,5,7H2,1-4H3;5-8H,1-4H3;2-3,6,8-9H,4-5,7H2,1H3;2*1H4;;;/q;;;;;;;;;+1;-1/t13-,14?,15+;;10-,11?,12+;;;;;;;;/m0.0......../s1
InChIKeyVVAKGSLXCDQMLT-OVRKMHHNSA-N
MW1644.75 g/mol
LogP12.86
Rot. Bonds7

About CID 165092562

CID 165092562 (PubChem CID 165092562) has the molecular formula C83H137B2F3N12NaO13S and a molecular weight of 1644.75 g/mol.

Molecular Properties

Compound NameCID 165092562
PubChem CID165092562
Molecular FormulaC83H137B2F3N12NaO13S
Molecular Weight1644.75 g/mol
Exact Mass1644.02
IUPAC Name—
SMILESC.C.CC1(C)OB(c2cccnc2)OC1(C)C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cccnc2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cccnc2)=NC1.CNC(=O)N1CCCC([C@H]2CC[C@H](C)CN2)C1.CNC(=O)N1CCCC([C@H]2CC[C@H](C)CN2C(=O)OC(C)(C)C)C1.[B].[H-].[Na+]
InChIInChI=1S/C18H33N3O3.C16H22N2O2.C13H25N3O.C12H18F3NO5S.C11H16BNO2.C11H14N2.2CH4.B.Na.H/c1-13-8-9-15(21(11-13)17(23)24-18(2,3)4)14-7-6-10-20(12-14)16(22)19-5;1-12-7-8-14(13-6-5-9-17-10-13)18(11-12)15(19)20-16(2,3)4;1-10-5-6-12(15-8-10)11-4-3-7-16(9-11)13(17)14-2;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9;1-9-4-5-11(13-7-9)10-3-2-6-12-8-10;;;;;/h13-15H,6-12H2,1-5H3,(H,19,22);5-6,8-10,12H,7,11H2,1-4H3;10-12,15H,3-9H2,1-2H3,(H,14,17);6,8H,5,7H2,1-4H3;5-8H,1-4H3;2-3,6,8-9H,4-5,7H2,1H3;2*1H4;;;/q;;;;;;;;;+1;-1/t13-,14?,15+;;10-,11?,12+;;;;;;;;/m0.0......../s1
InChIKeyVVAKGSLXCDQMLT-OVRKMHHNSA-N
XLogP12.86
TPSA278.19 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001644.75
LogP ≤ 512.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 165092562?
The IUPAC name of CID 165092562 (CID 165092562) is not available.
What is the SMILES notation for CID 165092562?
The canonical SMILES for CID 165092562 is C.C.CC1(C)OB(c2cccnc2)OC1(C)C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cccnc2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cccnc2)=NC1.CNC(=O)N1CCCC([C@H]2CC[C@H](C)CN2)C1.CNC(=O)N1CCCC([C@H]2CC[C@H](C)CN2C(=O)OC(C)(C)C)C1.[B].[H-].[Na+].
What is the InChIKey of CID 165092562?
The InChIKey is VVAKGSLXCDQMLT-OVRKMHHNSA-N. The full InChI is InChI=1S/C18H33N3O3.C16H22N2O2.C13H25N3O.C12H18F3NO5S.C11H16BNO2.C11H14N2.2CH4.B.Na.H/c1-13-8-9-15(21(11-13)17(23)24-18(2,3)4)14-7-6-10-20(12-14)16(22)19-5;1-12-7-8-14(13-6-5-9-17-10-13)18(11-12)15(19)20-16(2,3)4;1-10-5-6-12(15-8-10)11-4-3-7-16(9-11)13(17)14-2;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9;1-9-4-5-11(13-7-9)10-3-2-6-12-8-10;;;;;/h13-15H,6-12H2,1-5H3,(H,19,22);5-6,8-10,12H,7,11H2,1-4H3;10-12,15H,3-9H2,1-2H3,(H,14,17);6,8H,5,7H2,1-4H3;5-8H,1-4H3;2-3,6,8-9H,4-5,7H2,1H3;2*1H4;;;/q;;;;;;;;;+1;-1/t13-,14?,15+;;10-,11?,12+;;;;;;;;/m0.0......../s1.
What are the key properties of CID 165092562?
CID 165092562 has a molecular weight of 1644.75 g/mol, XLogP of 12.86, 7 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165092562 is sourced from PubChem (CID 165092562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).