CID 159959524

C111H113BBrF3N3O20P3 — CID 159959524

IUPAC—
SMILESC.CC1(C)OB(c2ccc(P(=O)(O)O)cc2)OC1(C)C.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2O)N1c1ccccc1.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2OCc2ccccc2)N1c1ccccc1.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2OCc2ccccc2)N1c1ccccc1.[2H][2H].[H][H]
InChIInChI=1S/C37H33FNO6P.C31H27BrFNO3.C30H27FNO6P.C12H18BO5P.CH4.2H2/c38-29-16-11-27(12-17-29)34(40)22-21-33-36(39(37(33)41)30-9-5-2-6-10-30)32-20-15-28(26-13-18-31(19-14-26)46(42,43)44)23-35(32)45-24-25-7-3-1-4-8-25;32-23-13-16-26(29(19-23)37-20-21-7-3-1-4-8-21)30-27(31(36)34(30)25-9-5-2-6-10-25)17-18-28(35)22-11-14-24(33)15-12-22;31-22-11-6-20(7-12-22)27(33)17-16-26-29(32(30(26)35)23-4-2-1-3-5-23)25-15-10-21(18-28(25)34)19-8-13-24(14-9-19)39(36,37)38;1-11(2)12(3,4)18-13(17-11)9-5-7-10(8-6-9)19(14,15)16;;;/h1-20,23,33-34,36,40H,21-22,24H2,(H2,42,43,44);1-16,19,27-28,30,35H,17-18,20H2;1-15,18,26-27,29,33-34H,16-17H2,(H2,36,37,38);5-8H,1-4H3,(H2,14,15,16);1H4;2*1H/t33-,34+,36-;27-,28+,30-;26-,27+,29-;;;;/m111..../s1/i;;;;;1+1D;
InChIKeyODDLHJZROQRAJE-CZGAKQBYSA-N
MW2051.77 g/mol
LogP21.61
Rot. Bonds30

About CID 159959524

CID 159959524 (PubChem CID 159959524) has the molecular formula C111H113BBrF3N3O20P3 and a molecular weight of 2051.77 g/mol.

Molecular Properties

Compound NameCID 159959524
PubChem CID159959524
Molecular FormulaC111H113BBrF3N3O20P3
Molecular Weight2051.77 g/mol
Exact Mass2049.65
IUPAC Name—
SMILESC.CC1(C)OB(c2ccc(P(=O)(O)O)cc2)OC1(C)C.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2O)N1c1ccccc1.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2OCc2ccccc2)N1c1ccccc1.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2OCc2ccccc2)N1c1ccccc1.[2H][2H].[H][H]
InChIInChI=1S/C37H33FNO6P.C31H27BrFNO3.C30H27FNO6P.C12H18BO5P.CH4.2H2/c38-29-16-11-27(12-17-29)34(40)22-21-33-36(39(37(33)41)30-9-5-2-6-10-30)32-20-15-28(26-13-18-31(19-14-26)46(42,43)44)23-35(32)45-24-25-7-3-1-4-8-25;32-23-13-16-26(29(19-23)37-20-21-7-3-1-4-8-21)30-27(31(36)34(30)25-9-5-2-6-10-25)17-18-28(35)22-11-14-24(33)15-12-22;31-22-11-6-20(7-12-22)27(33)17-16-26-29(32(30(26)35)23-4-2-1-3-5-23)25-15-10-21(18-28(25)34)19-8-13-24(14-9-19)39(36,37)38;1-11(2)12(3,4)18-13(17-11)9-5-7-10(8-6-9)19(14,15)16;;;/h1-20,23,33-34,36,40H,21-22,24H2,(H2,42,43,44);1-16,19,27-28,30,35H,17-18,20H2;1-15,18,26-27,29,33-34H,16-17H2,(H2,36,37,38);5-8H,1-4H3,(H2,14,15,16);1H4;2*1H/t33-,34+,36-;27-,28+,30-;26-,27+,29-;;;;/m111..../s1/i;;;;;1+1D;
InChIKeyODDLHJZROQRAJE-CZGAKQBYSA-N
XLogP21.61
TPSA351.36 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002051.77
LogP ≤ 521.61
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159959524?
The IUPAC name of CID 159959524 (CID 159959524) is not available.
What is the SMILES notation for CID 159959524?
The canonical SMILES for CID 159959524 is C.CC1(C)OB(c2ccc(P(=O)(O)O)cc2)OC1(C)C.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2O)N1c1ccccc1.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2OCc2ccccc2)N1c1ccccc1.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2OCc2ccccc2)N1c1ccccc1.[2H][2H].[H][H].
What is the InChIKey of CID 159959524?
The InChIKey is ODDLHJZROQRAJE-CZGAKQBYSA-N. The full InChI is InChI=1S/C37H33FNO6P.C31H27BrFNO3.C30H27FNO6P.C12H18BO5P.CH4.2H2/c38-29-16-11-27(12-17-29)34(40)22-21-33-36(39(37(33)41)30-9-5-2-6-10-30)32-20-15-28(26-13-18-31(19-14-26)46(42,43)44)23-35(32)45-24-25-7-3-1-4-8-25;32-23-13-16-26(29(19-23)37-20-21-7-3-1-4-8-21)30-27(31(36)34(30)25-9-5-2-6-10-25)17-18-28(35)22-11-14-24(33)15-12-22;31-22-11-6-20(7-12-22)27(33)17-16-26-29(32(30(26)35)23-4-2-1-3-5-23)25-15-10-21(18-28(25)34)19-8-13-24(14-9-19)39(36,37)38;1-11(2)12(3,4)18-13(17-11)9-5-7-10(8-6-9)19(14,15)16;;;/h1-20,23,33-34,36,40H,21-22,24H2,(H2,42,43,44);1-16,19,27-28,30,35H,17-18,20H2;1-15,18,26-27,29,33-34H,16-17H2,(H2,36,37,38);5-8H,1-4H3,(H2,14,15,16);1H4;2*1H/t33-,34+,36-;27-,28+,30-;26-,27+,29-;;;;/m111..../s1/i;;;;;1+1D;.
What are the key properties of CID 159959524?
CID 159959524 has a molecular weight of 2051.77 g/mol, XLogP of 21.61, 30 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159959524 is sourced from PubChem (CID 159959524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).