CID 159486145

C103H127BF15N19NaO27 — CID 159486145

IUPAC—
SMILESCC(=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.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;;;/q;;;;;;;;;;;+1;-1
InChIKeyIDWMAMKATCTJMJ-UHFFFAOYSA-N
MW2382.03 g/mol
LogP12.66
Rot. Bonds23

About CID 159486145

CID 159486145 (PubChem CID 159486145) has the molecular formula C103H127BF15N19NaO27 and a molecular weight of 2382.03 g/mol.

Molecular Properties

Compound NameCID 159486145
PubChem CID159486145
Molecular FormulaC103H127BF15N19NaO27
Molecular Weight2382.03 g/mol
Exact Mass2380.89
IUPAC Name—
SMILESCC(=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.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;;;/q;;;;;;;;;;;+1;-1
InChIKeyIDWMAMKATCTJMJ-UHFFFAOYSA-N
XLogP12.66
TPSA568.75 Ų
H-Bond Donors11
H-Bond Acceptors41
Rotatable Bonds23
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002382.03
LogP ≤ 512.66
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 159486145?
The IUPAC name of CID 159486145 (CID 159486145) is not available.
What is the SMILES notation for CID 159486145?
The canonical SMILES for CID 159486145 is 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 159486145?
The InChIKey is IDWMAMKATCTJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O3.C18H20F3N3O4.C17H14F3N3O4.C16H16F3N3O4.C12H11F3O4.C9H18N2O2.C5H7N3O2.C2H4O2.2C2H6O.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;;;/q;;;;;;;;;;;+1;-1.
What are the key properties of CID 159486145?
CID 159486145 has a molecular weight of 2382.03 g/mol, XLogP of 12.66, 23 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159486145 is sourced from PubChem (CID 159486145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).