CID 165003723

C148H183B2Br3ClF7LiN10O33S2 — CID 165003723

IUPAC—
SMILESC.CC(C)CC(C)C.COC(=O)C[C@H](c1cccc(O)c1)C1CC1.COC(=O)C[C@H](c1cccc(OC(=O)c2cc(CN(C(C)C)C(C)C)c(-c3ccnc(OC)c3)cc2F)c1)C1CC1.COC(=O)c1cc(C)c(-c2ccnc(OC)c2)cc1F.COC(=O)c1cc(C)c(Br)cc1F.COC(=O)c1cc(CBr)c(-c2ccnc(OC)c2)cc1F.COC(=O)c1cc(CN(C(C)C)C(C)C)c(-c2ccnc(OC)c2)cc1F.COc1cc(-c2cc(F)c(C(=O)O)cc2CN(C(C)C)C(C)C)ccn1.COc1cc(B(O)O)ccn1.Cc1cc(C(=O)O)c(F)cc1Br.Cl.O.O=S(=O)(O)O.[B]=NS.[Li+].[OH-]
InChIInChI=1S/C33H39FN2O5.C21H27FN2O3.C20H25FN2O3.C15H13BrFNO3.C15H14FNO3.C13H16O3.C9H8BrFO2.C8H6BrFO2.C7H16.C6H8BNO3.CH4.BHNS.ClH.Li.H2O4S.2H2O/c1-20(2)36(21(3)4)19-25-15-29(30(34)17-27(25)24-12-13-35-31(16-24)39-5)33(38)41-26-9-7-8-23(14-26)28(22-10-11-22)18-32(37)40-6;1-13(2)24(14(3)4)12-16-9-18(21(25)27-6)19(22)11-17(16)15-7-8-23-20(10-15)26-5;1-12(2)23(13(3)4)11-15-8-17(20(24)25)18(21)10-16(15)14-6-7-22-19(9-14)26-5;1-20-14-6-9(3-4-18-14)11-7-13(17)12(15(19)21-2)5-10(11)8-16;1-9-6-12(15(18)20-3)13(16)8-11(9)10-4-5-17-14(7-10)19-2;1-16-13(15)8-12(9-5-6-9)10-3-2-4-11(14)7-10;1-5-3-6(9(12)13-2)8(11)4-7(5)10;1-4-2-5(8(11)12)7(10)3-6(4)9;1-6(2)5-7(3)4;1-11-6-4-5(7(9)10)2-3-8-6;;1-2-3;;;1-5(2,3)4;;/h7-9,12-17,20-22,28H,10-11,18-19H2,1-6H3;7-11,13-14H,12H2,1-6H3;6-10,12-13H,11H2,1-5H3,(H,24,25);3-7H,8H2,1-2H3;4-8H,1-3H3;2-4,7,9,12,14H,5-6,8H2,1H3;3-4H,1-2H3;2-3H,1H3,(H,11,12);6-7H,5H2,1-4H3;2-4,9-10H,1H3;1H4;3H;1H;;(H2,1,2,3,4);2*1H2/q;;;;;;;;;;;;;+1;;;/p-1/t28-;;;;;12-;;;;;;;;;;;/m0....0.........../s1
InChIKeyADVIKZNUDXMPPA-SWLJLMDKSA-M
MW3130.98 g/mol
LogP27.65
Rot. Bonds43

About CID 165003723

CID 165003723 (PubChem CID 165003723) has the molecular formula C148H183B2Br3ClF7LiN10O33S2 and a molecular weight of 3130.98 g/mol.

Molecular Properties

Compound NameCID 165003723
PubChem CID165003723
Molecular FormulaC148H183B2Br3ClF7LiN10O33S2
Molecular Weight3130.98 g/mol
Exact Mass3125.99
IUPAC Name—
SMILESC.CC(C)CC(C)C.COC(=O)C[C@H](c1cccc(O)c1)C1CC1.COC(=O)C[C@H](c1cccc(OC(=O)c2cc(CN(C(C)C)C(C)C)c(-c3ccnc(OC)c3)cc2F)c1)C1CC1.COC(=O)c1cc(C)c(-c2ccnc(OC)c2)cc1F.COC(=O)c1cc(C)c(Br)cc1F.COC(=O)c1cc(CBr)c(-c2ccnc(OC)c2)cc1F.COC(=O)c1cc(CN(C(C)C)C(C)C)c(-c2ccnc(OC)c2)cc1F.COc1cc(-c2cc(F)c(C(=O)O)cc2CN(C(C)C)C(C)C)ccn1.COc1cc(B(O)O)ccn1.Cc1cc(C(=O)O)c(F)cc1Br.Cl.O.O=S(=O)(O)O.[B]=NS.[Li+].[OH-]
InChIInChI=1S/C33H39FN2O5.C21H27FN2O3.C20H25FN2O3.C15H13BrFNO3.C15H14FNO3.C13H16O3.C9H8BrFO2.C8H6BrFO2.C7H16.C6H8BNO3.CH4.BHNS.ClH.Li.H2O4S.2H2O/c1-20(2)36(21(3)4)19-25-15-29(30(34)17-27(25)24-12-13-35-31(16-24)39-5)33(38)41-26-9-7-8-23(14-26)28(22-10-11-22)18-32(37)40-6;1-13(2)24(14(3)4)12-16-9-18(21(25)27-6)19(22)11-17(16)15-7-8-23-20(10-15)26-5;1-12(2)23(13(3)4)11-15-8-17(20(24)25)18(21)10-16(15)14-6-7-22-19(9-14)26-5;1-20-14-6-9(3-4-18-14)11-7-13(17)12(15(19)21-2)5-10(11)8-16;1-9-6-12(15(18)20-3)13(16)8-11(9)10-4-5-17-14(7-10)19-2;1-16-13(15)8-12(9-5-6-9)10-3-2-4-11(14)7-10;1-5-3-6(9(12)13-2)8(11)4-7(5)10;1-4-2-5(8(11)12)7(10)3-6(4)9;1-6(2)5-7(3)4;1-11-6-4-5(7(9)10)2-3-8-6;;1-2-3;;;1-5(2,3)4;;/h7-9,12-17,20-22,28H,10-11,18-19H2,1-6H3;7-11,13-14H,12H2,1-6H3;6-10,12-13H,11H2,1-5H3,(H,24,25);3-7H,8H2,1-2H3;4-8H,1-3H3;2-4,7,9,12,14H,5-6,8H2,1H3;3-4H,1-2H3;2-3H,1H3,(H,11,12);6-7H,5H2,1-4H3;2-4,9-10H,1H3;1H4;3H;1H;;(H2,1,2,3,4);2*1H2/q;;;;;;;;;;;;;+1;;;/p-1/t28-;;;;;12-;;;;;;;;;;;/m0....0.........../s1
InChIKeyADVIKZNUDXMPPA-SWLJLMDKSA-M
XLogP27.65
TPSA610.29 Ų
H-Bond Donors8
H-Bond Acceptors39
Rotatable Bonds43
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003130.98
LogP ≤ 527.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165003723?
The IUPAC name of CID 165003723 (CID 165003723) is not available.
What is the SMILES notation for CID 165003723?
The canonical SMILES for CID 165003723 is C.CC(C)CC(C)C.COC(=O)C[C@H](c1cccc(O)c1)C1CC1.COC(=O)C[C@H](c1cccc(OC(=O)c2cc(CN(C(C)C)C(C)C)c(-c3ccnc(OC)c3)cc2F)c1)C1CC1.COC(=O)c1cc(C)c(-c2ccnc(OC)c2)cc1F.COC(=O)c1cc(C)c(Br)cc1F.COC(=O)c1cc(CBr)c(-c2ccnc(OC)c2)cc1F.COC(=O)c1cc(CN(C(C)C)C(C)C)c(-c2ccnc(OC)c2)cc1F.COc1cc(-c2cc(F)c(C(=O)O)cc2CN(C(C)C)C(C)C)ccn1.COc1cc(B(O)O)ccn1.Cc1cc(C(=O)O)c(F)cc1Br.Cl.O.O=S(=O)(O)O.[B]=NS.[Li+].[OH-].
What is the InChIKey of CID 165003723?
The InChIKey is ADVIKZNUDXMPPA-SWLJLMDKSA-M. The full InChI is InChI=1S/C33H39FN2O5.C21H27FN2O3.C20H25FN2O3.C15H13BrFNO3.C15H14FNO3.C13H16O3.C9H8BrFO2.C8H6BrFO2.C7H16.C6H8BNO3.CH4.BHNS.ClH.Li.H2O4S.2H2O/c1-20(2)36(21(3)4)19-25-15-29(30(34)17-27(25)24-12-13-35-31(16-24)39-5)33(38)41-26-9-7-8-23(14-26)28(22-10-11-22)18-32(37)40-6;1-13(2)24(14(3)4)12-16-9-18(21(25)27-6)19(22)11-17(16)15-7-8-23-20(10-15)26-5;1-12(2)23(13(3)4)11-15-8-17(20(24)25)18(21)10-16(15)14-6-7-22-19(9-14)26-5;1-20-14-6-9(3-4-18-14)11-7-13(17)12(15(19)21-2)5-10(11)8-16;1-9-6-12(15(18)20-3)13(16)8-11(9)10-4-5-17-14(7-10)19-2;1-16-13(15)8-12(9-5-6-9)10-3-2-4-11(14)7-10;1-5-3-6(9(12)13-2)8(11)4-7(5)10;1-4-2-5(8(11)12)7(10)3-6(4)9;1-6(2)5-7(3)4;1-11-6-4-5(7(9)10)2-3-8-6;;1-2-3;;;1-5(2,3)4;;/h7-9,12-17,20-22,28H,10-11,18-19H2,1-6H3;7-11,13-14H,12H2,1-6H3;6-10,12-13H,11H2,1-5H3,(H,24,25);3-7H,8H2,1-2H3;4-8H,1-3H3;2-4,7,9,12,14H,5-6,8H2,1H3;3-4H,1-2H3;2-3H,1H3,(H,11,12);6-7H,5H2,1-4H3;2-4,9-10H,1H3;1H4;3H;1H;;(H2,1,2,3,4);2*1H2/q;;;;;;;;;;;;;+1;;;/p-1/t28-;;;;;12-;;;;;;;;;;;/m0....0.........../s1.
What are the key properties of CID 165003723?
CID 165003723 has a molecular weight of 3130.98 g/mol, XLogP of 27.65, 43 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165003723 is sourced from PubChem (CID 165003723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).