CID 158699867

C128H175BBrF10N17NaO14 — CID 158699867

IUPAC—
SMILESC.C.CC(C)(C)OC(=O)N1CCC(CO)(c2ccc(C(F)F)cc2)CC1.CCOCC.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5CCC(CO)(c6ccc(C(F)F)cc6)CC5)cccn4n3)cc2)CC1.CO.COC1(c2ccc(C(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.OCC1(c2ccc(C(F)F)cc2)CCCCC1.[B].[C-]#[N+]C1(c2ccc(C(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.[H-].[Na+]
InChIInChI=1S/C33H39F2N7O2.C20H23BrN6O.C18H22F2N2O2.2C18H25F2NO3.C14H18F2O.C4H10O.CH4O.2CH4.B.Na.H/c1-39-18-13-27(14-19-39)40(2)31(44)24-7-11-26(12-8-24)36-32-37-30-28(4-3-17-42(30)38-32)41-20-15-33(22-43,16-21-41)25-9-5-23(6-10-25)29(34)35;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;1-17(2,3)24-16(23)22-11-9-18(21-4,10-12-22)14-7-5-13(6-8-14)15(19)20;1-17(2,3)24-16(22)21-11-9-18(23-4,10-12-21)14-7-5-13(6-8-14)15(19)20;1-17(2,3)24-16(23)21-10-8-18(12-22,9-11-21)14-6-4-13(5-7-14)15(19)20;15-13(16)11-4-6-12(7-5-11)14(10-17)8-2-1-3-9-14;1-3-5-4-2;1-2;;;;;/h3-12,17,27,29,43H,13-16,18-22H2,1-2H3,(H,36,38);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);5-8,15H,9-12H2,1-3H3;5-8,15H,9-12H2,1-4H3;4-7,15,22H,8-12H2,1-3H3;4-7,13,17H,1-3,8-10H2;3-4H2,1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;+1;-1
InChIKeyYIUGZXPTDRTICD-UHFFFAOYSA-N
MW2479.60 g/mol
LogP24.14
Rot. Bonds25

About CID 158699867

CID 158699867 (PubChem CID 158699867) has the molecular formula C128H175BBrF10N17NaO14 and a molecular weight of 2479.60 g/mol.

Molecular Properties

Compound NameCID 158699867
PubChem CID158699867
Molecular FormulaC128H175BBrF10N17NaO14
Molecular Weight2479.60 g/mol
Exact Mass2477.25
IUPAC Name—
SMILESC.C.CC(C)(C)OC(=O)N1CCC(CO)(c2ccc(C(F)F)cc2)CC1.CCOCC.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5CCC(CO)(c6ccc(C(F)F)cc6)CC5)cccn4n3)cc2)CC1.CO.COC1(c2ccc(C(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.OCC1(c2ccc(C(F)F)cc2)CCCCC1.[B].[C-]#[N+]C1(c2ccc(C(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.[H-].[Na+]
InChIInChI=1S/C33H39F2N7O2.C20H23BrN6O.C18H22F2N2O2.2C18H25F2NO3.C14H18F2O.C4H10O.CH4O.2CH4.B.Na.H/c1-39-18-13-27(14-19-39)40(2)31(44)24-7-11-26(12-8-24)36-32-37-30-28(4-3-17-42(30)38-32)41-20-15-33(22-43,16-21-41)25-9-5-23(6-10-25)29(34)35;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;1-17(2,3)24-16(23)22-11-9-18(21-4,10-12-22)14-7-5-13(6-8-14)15(19)20;1-17(2,3)24-16(22)21-11-9-18(23-4,10-12-21)14-7-5-13(6-8-14)15(19)20;1-17(2,3)24-16(23)21-10-8-18(12-22,9-11-21)14-6-4-13(5-7-14)15(19)20;15-13(16)11-4-6-12(7-5-11)14(10-17)8-2-1-3-9-14;1-3-5-4-2;1-2;;;;;/h3-12,17,27,29,43H,13-16,18-22H2,1-2H3,(H,36,38);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);5-8,15H,9-12H2,1-3H3;5-8,15H,9-12H2,1-4H3;4-7,15,22H,8-12H2,1-3H3;4-7,13,17H,1-3,8-10H2;3-4H2,1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;+1;-1
InChIKeyYIUGZXPTDRTICD-UHFFFAOYSA-N
XLogP24.14
TPSA327.14 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002479.60
LogP ≤ 524.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158699867?
The IUPAC name of CID 158699867 (CID 158699867) is not available.
What is the SMILES notation for CID 158699867?
The canonical SMILES for CID 158699867 is C.C.CC(C)(C)OC(=O)N1CCC(CO)(c2ccc(C(F)F)cc2)CC1.CCOCC.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5CCC(CO)(c6ccc(C(F)F)cc6)CC5)cccn4n3)cc2)CC1.CO.COC1(c2ccc(C(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.OCC1(c2ccc(C(F)F)cc2)CCCCC1.[B].[C-]#[N+]C1(c2ccc(C(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.[H-].[Na+].
What is the InChIKey of CID 158699867?
The InChIKey is YIUGZXPTDRTICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N7O2.C20H23BrN6O.C18H22F2N2O2.2C18H25F2NO3.C14H18F2O.C4H10O.CH4O.2CH4.B.Na.H/c1-39-18-13-27(14-19-39)40(2)31(44)24-7-11-26(12-8-24)36-32-37-30-28(4-3-17-42(30)38-32)41-20-15-33(22-43,16-21-41)25-9-5-23(6-10-25)29(34)35;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;1-17(2,3)24-16(23)22-11-9-18(21-4,10-12-22)14-7-5-13(6-8-14)15(19)20;1-17(2,3)24-16(22)21-11-9-18(23-4,10-12-21)14-7-5-13(6-8-14)15(19)20;1-17(2,3)24-16(23)21-10-8-18(12-22,9-11-21)14-6-4-13(5-7-14)15(19)20;15-13(16)11-4-6-12(7-5-11)14(10-17)8-2-1-3-9-14;1-3-5-4-2;1-2;;;;;/h3-12,17,27,29,43H,13-16,18-22H2,1-2H3,(H,36,38);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);5-8,15H,9-12H2,1-3H3;5-8,15H,9-12H2,1-4H3;4-7,15,22H,8-12H2,1-3H3;4-7,13,17H,1-3,8-10H2;3-4H2,1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;+1;-1.
What are the key properties of CID 158699867?
CID 158699867 has a molecular weight of 2479.60 g/mol, XLogP of 24.14, 25 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158699867 is sourced from PubChem (CID 158699867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).