CID 158562031

C108H147BF15N19NaO27 — CID 158562031

IUPAC—
SMILESC.C.C.C.C.CC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CCO.CCO.CCOC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(OC)c(OC)c1)N2.COC(=O)c1cc(N)n[nH]1.COC(=O)c1cc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2n1.COc1ccc(C(=O)CC(=O)C(F)(F)F)cc1OC.COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCNCC4)cc3N2)cc1OC.COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)O)cc3N2)cc1OC.[B].[H-].[Na+]
InChIInChI=1S/C20H24F3N5O3.C18H20F3N3O4.C17H14F3N3O4.C16H16F3N3O4.C12H11F3O4.C9H18N2O2.C5H7N3O2.C2H4O2.2C2H6O.5CH4.B.Na.H/c1-30-15-4-3-12(9-16(15)31-2)13-10-17(20(21,22)23)28-18(25-13)11-14(26-28)19(29)27-7-5-24-6-8-27;1-4-28-17(25)12-9-16-22-11(8-15(18(19,20)21)24(16)23-12)10-5-6-13(26-2)14(7-10)27-3;1-25-12-5-4-9(6-13(12)26-2)10-7-14(17(18,19)20)23-15(21-10)8-11(22-23)16(24)27-3;1-25-11-4-3-8(5-12(11)26-2)9-6-13(16(17,18)19)22-14(20-9)7-10(21-22)15(23)24;1-18-9-4-3-7(5-10(9)19-2)8(16)6-11(17)12(13,14)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10-5(9)3-2-4(6)8-7-3;1-2(3)4;2*1-2-3;;;;;;;;/h3-4,9,11,13,17,24-25H,5-8,10H2,1-2H3;5-7,9,11,15,22H,4,8H2,1-3H3;4-8H,1-3H3;3-5,7,9,13,20H,6H2,1-2H3,(H,23,24);3-5H,6H2,1-2H3;10H,4-7H2,1-3H3;2H,1H3,(H3,6,7,8);1H3,(H,3,4);2*3H,2H2,1H3;5*1H4;;;/q;;;;;;;;;;;;;;;;+1;-1
InChIKeyCOUFVLREXJYFTF-UHFFFAOYSA-N
MW2462.24 g/mol
LogP15.84
Rot. Bonds23

About CID 158562031

CID 158562031 (PubChem CID 158562031) has the molecular formula C108H147BF15N19NaO27 and a molecular weight of 2462.24 g/mol.

Molecular Properties

Compound NameCID 158562031
PubChem CID158562031
Molecular FormulaC108H147BF15N19NaO27
Molecular Weight2462.24 g/mol
Exact Mass2461.05
IUPAC Name—
SMILESC.C.C.C.C.CC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CCO.CCO.CCOC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(OC)c(OC)c1)N2.COC(=O)c1cc(N)n[nH]1.COC(=O)c1cc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2n1.COc1ccc(C(=O)CC(=O)C(F)(F)F)cc1OC.COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCNCC4)cc3N2)cc1OC.COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)O)cc3N2)cc1OC.[B].[H-].[Na+]
InChIInChI=1S/C20H24F3N5O3.C18H20F3N3O4.C17H14F3N3O4.C16H16F3N3O4.C12H11F3O4.C9H18N2O2.C5H7N3O2.C2H4O2.2C2H6O.5CH4.B.Na.H/c1-30-15-4-3-12(9-16(15)31-2)13-10-17(20(21,22)23)28-18(25-13)11-14(26-28)19(29)27-7-5-24-6-8-27;1-4-28-17(25)12-9-16-22-11(8-15(18(19,20)21)24(16)23-12)10-5-6-13(26-2)14(7-10)27-3;1-25-12-5-4-9(6-13(12)26-2)10-7-14(17(18,19)20)23-15(21-10)8-11(22-23)16(24)27-3;1-25-11-4-3-8(5-12(11)26-2)9-6-13(16(17,18)19)22-14(20-9)7-10(21-22)15(23)24;1-18-9-4-3-7(5-10(9)19-2)8(16)6-11(17)12(13,14)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10-5(9)3-2-4(6)8-7-3;1-2(3)4;2*1-2-3;;;;;;;;/h3-4,9,11,13,17,24-25H,5-8,10H2,1-2H3;5-7,9,11,15,22H,4,8H2,1-3H3;4-8H,1-3H3;3-5,7,9,13,20H,6H2,1-2H3,(H,23,24);3-5H,6H2,1-2H3;10H,4-7H2,1-3H3;2H,1H3,(H3,6,7,8);1H3,(H,3,4);2*3H,2H2,1H3;5*1H4;;;/q;;;;;;;;;;;;;;;;+1;-1
InChIKeyCOUFVLREXJYFTF-UHFFFAOYSA-N
XLogP15.84
TPSA568.75 Ų
H-Bond Donors11
H-Bond Acceptors41
Rotatable Bonds23
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002462.24
LogP ≤ 515.84
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158562031?
The IUPAC name of CID 158562031 (CID 158562031) is not available.
What is the SMILES notation for CID 158562031?
The canonical SMILES for CID 158562031 is C.C.C.C.C.CC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CCO.CCO.CCOC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(OC)c(OC)c1)N2.COC(=O)c1cc(N)n[nH]1.COC(=O)c1cc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2n1.COc1ccc(C(=O)CC(=O)C(F)(F)F)cc1OC.COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCNCC4)cc3N2)cc1OC.COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)O)cc3N2)cc1OC.[B].[H-].[Na+].
What is the InChIKey of CID 158562031?
The InChIKey is COUFVLREXJYFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O3.C18H20F3N3O4.C17H14F3N3O4.C16H16F3N3O4.C12H11F3O4.C9H18N2O2.C5H7N3O2.C2H4O2.2C2H6O.5CH4.B.Na.H/c1-30-15-4-3-12(9-16(15)31-2)13-10-17(20(21,22)23)28-18(25-13)11-14(26-28)19(29)27-7-5-24-6-8-27;1-4-28-17(25)12-9-16-22-11(8-15(18(19,20)21)24(16)23-12)10-5-6-13(26-2)14(7-10)27-3;1-25-12-5-4-9(6-13(12)26-2)10-7-14(17(18,19)20)23-15(21-10)8-11(22-23)16(24)27-3;1-25-11-4-3-8(5-12(11)26-2)9-6-13(16(17,18)19)22-14(20-9)7-10(21-22)15(23)24;1-18-9-4-3-7(5-10(9)19-2)8(16)6-11(17)12(13,14)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10-5(9)3-2-4(6)8-7-3;1-2(3)4;2*1-2-3;;;;;;;;/h3-4,9,11,13,17,24-25H,5-8,10H2,1-2H3;5-7,9,11,15,22H,4,8H2,1-3H3;4-8H,1-3H3;3-5,7,9,13,20H,6H2,1-2H3,(H,23,24);3-5H,6H2,1-2H3;10H,4-7H2,1-3H3;2H,1H3,(H3,6,7,8);1H3,(H,3,4);2*3H,2H2,1H3;5*1H4;;;/q;;;;;;;;;;;;;;;;+1;-1.
What are the key properties of CID 158562031?
CID 158562031 has a molecular weight of 2462.24 g/mol, XLogP of 15.84, 23 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158562031 is sourced from PubChem (CID 158562031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).