CID 165012250

C85H117B2F6N21NaO17S — CID 165012250

IUPAC—
SMILESC.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cncnc2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cncnc2)=NC1.CC1CCC(c2cncnc2)NC1.Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2cncnc2)cnc1N.Cc1cc(NC(=O)C(=O)O)cnc1NC(=O)OC(C)(C)C.O=CC(F)(F)F.OB(O)c1cncnc1.[B].[H-].[Na+]
InChIInChI=1S/C18H22N6O2.C15H21N3O2.C13H17N3O5.C12H18F3NO5S.C10H15N3.C10H13N3.C4H5BN2O2.C2HF3O.CH4.B.Na.H/c1-11-3-4-15(13-6-20-10-21-7-13)24(9-11)18(26)17(25)23-14-5-12(2)16(19)22-8-14;1-11-5-6-13(12-7-16-10-17-8-12)18(9-11)14(19)20-15(2,3)4;1-7-5-8(15-10(17)11(18)19)6-14-9(7)16-12(20)21-13(2,3)4;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;2*1-8-2-3-10(13-4-8)9-5-11-7-12-6-9;8-5(9)4-1-6-3-7-2-4;3-2(4,5)1-6;;;;/h5-8,10-11,15H,3-4,9H2,1-2H3,(H2,19,22)(H,23,25);6-8,10-11H,5,9H2,1-4H3;5-6H,1-4H3,(H,15,17)(H,18,19)(H,14,16,20);6,8H,5,7H2,1-4H3;5-8,10,13H,2-4H2,1H3;5-8H,2-4H2,1H3;1-3,8-9H;1H;1H4;;;/q;;;;;;;;;;+1;-1/t11-,15+;;;;;;;;;;;/m1.........../s1
InChIKeyLAAWMZRRLCJIAB-JILGBTMDSA-N
MW1895.67 g/mol
LogP9.03
Rot. Bonds10

About CID 165012250

CID 165012250 (PubChem CID 165012250) has the molecular formula C85H117B2F6N21NaO17S and a molecular weight of 1895.67 g/mol.

Molecular Properties

Compound NameCID 165012250
PubChem CID165012250
Molecular FormulaC85H117B2F6N21NaO17S
Molecular Weight1895.67 g/mol
Exact Mass1894.86
IUPAC Name—
SMILESC.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cncnc2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cncnc2)=NC1.CC1CCC(c2cncnc2)NC1.Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2cncnc2)cnc1N.Cc1cc(NC(=O)C(=O)O)cnc1NC(=O)OC(C)(C)C.O=CC(F)(F)F.OB(O)c1cncnc1.[B].[H-].[Na+]
InChIInChI=1S/C18H22N6O2.C15H21N3O2.C13H17N3O5.C12H18F3NO5S.C10H15N3.C10H13N3.C4H5BN2O2.C2HF3O.CH4.B.Na.H/c1-11-3-4-15(13-6-20-10-21-7-13)24(9-11)18(26)17(25)23-14-5-12(2)16(19)22-8-14;1-11-5-6-13(12-7-16-10-17-8-12)18(9-11)14(19)20-15(2,3)4;1-7-5-8(15-10(17)11(18)19)6-14-9(7)16-12(20)21-13(2,3)4;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;2*1-8-2-3-10(13-4-8)9-5-11-7-12-6-9;8-5(9)4-1-6-3-7-2-4;3-2(4,5)1-6;;;;/h5-8,10-11,15H,3-4,9H2,1-2H3,(H2,19,22)(H,23,25);6-8,10-11H,5,9H2,1-4H3;5-6H,1-4H3,(H,15,17)(H,18,19)(H,14,16,20);6,8H,5,7H2,1-4H3;5-8,10,13H,2-4H2,1H3;5-8H,2-4H2,1H3;1-3,8-9H;1H;1H4;;;/q;;;;;;;;;;+1;-1/t11-,15+;;;;;;;;;;;/m1.........../s1
InChIKeyLAAWMZRRLCJIAB-JILGBTMDSA-N
XLogP9.03
TPSA519.21 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds10
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001895.67
LogP ≤ 59.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 165012250?
The IUPAC name of CID 165012250 (CID 165012250) is not available.
What is the SMILES notation for CID 165012250?
The canonical SMILES for CID 165012250 is C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cncnc2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cncnc2)=NC1.CC1CCC(c2cncnc2)NC1.Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2cncnc2)cnc1N.Cc1cc(NC(=O)C(=O)O)cnc1NC(=O)OC(C)(C)C.O=CC(F)(F)F.OB(O)c1cncnc1.[B].[H-].[Na+].
What is the InChIKey of CID 165012250?
The InChIKey is LAAWMZRRLCJIAB-JILGBTMDSA-N. The full InChI is InChI=1S/C18H22N6O2.C15H21N3O2.C13H17N3O5.C12H18F3NO5S.C10H15N3.C10H13N3.C4H5BN2O2.C2HF3O.CH4.B.Na.H/c1-11-3-4-15(13-6-20-10-21-7-13)24(9-11)18(26)17(25)23-14-5-12(2)16(19)22-8-14;1-11-5-6-13(12-7-16-10-17-8-12)18(9-11)14(19)20-15(2,3)4;1-7-5-8(15-10(17)11(18)19)6-14-9(7)16-12(20)21-13(2,3)4;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;2*1-8-2-3-10(13-4-8)9-5-11-7-12-6-9;8-5(9)4-1-6-3-7-2-4;3-2(4,5)1-6;;;;/h5-8,10-11,15H,3-4,9H2,1-2H3,(H2,19,22)(H,23,25);6-8,10-11H,5,9H2,1-4H3;5-6H,1-4H3,(H,15,17)(H,18,19)(H,14,16,20);6,8H,5,7H2,1-4H3;5-8,10,13H,2-4H2,1H3;5-8H,2-4H2,1H3;1-3,8-9H;1H;1H4;;;/q;;;;;;;;;;+1;-1/t11-,15+;;;;;;;;;;;/m1.........../s1.
What are the key properties of CID 165012250?
CID 165012250 has a molecular weight of 1895.67 g/mol, XLogP of 9.03, 10 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165012250 is sourced from PubChem (CID 165012250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).