CID 157236508

C157H158B2Br3Cl2F6N15O31P — CID 157236508

IUPAC—
SMILESC1CCOCC1.CC(=O)Cl.CC(=O)OCc1c(-c2ccnc(N)c2N)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(-c2ccnc(N)c2[N+](=O)[O-])cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CCc1c(Br)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.COc1c(Br)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.Nc1nccc(Cl)c1[N+](=O)[O-].O=C1c2c(F)cc(C3CC3)cc2OCCN1c1cccc(Br)c1CO.O=Cc1ccc(C(=O)O)cc1.[2H][B]P
InChIInChI=1S/C27H31BFNO6.C26H23FN4O6.C26H25FN4O4.C20H19BrFNO2.2C19H17BrFNO3.C8H6O3.C5H4ClN3O2.C5H10O.C2H3ClO.BH3P/c1-16(31)34-15-19-20(28-35-26(2,3)27(4,5)36-28)7-6-8-22(19)30-11-12-33-23-14-18(17-9-10-17)13-21(29)24(23)25(30)32;1-14(32)37-13-19-17(18-7-8-29-25(28)24(18)31(34)35)3-2-4-21(19)30-9-10-36-22-12-16(15-5-6-15)11-20(27)23(22)26(30)33;1-14(32)35-13-19-17(18-7-8-30-25(29)24(18)28)3-2-4-21(19)31-9-10-34-22-12-16(15-5-6-15)11-20(27)23(22)26(31)33;1-2-14-15(21)4-3-5-17(14)23-8-9-25-18-11-13(12-6-7-12)10-16(22)19(18)20(23)24;1-24-18-13(20)3-2-4-15(18)22-7-8-25-16-10-12(11-5-6-11)9-14(21)17(16)19(22)23;20-14-2-1-3-16(13(14)10-23)22-6-7-25-17-9-12(11-4-5-11)8-15(21)18(17)19(22)24;9-5-6-1-3-7(4-2-6)8(10)11;6-3-1-2-8-5(7)4(3)9(10)11;1-2-4-6-5-3-1;1-2(3)4;1-2/h6-8,13-14,17H,9-12,15H2,1-5H3;2-4,7-8,11-12,15H,5-6,9-10,13H2,1H3,(H2,28,29);2-4,7-8,11-12,15H,5-6,9-10,13,28H2,1H3,(H2,29,30);3-5,10-12H,2,6-9H2,1H3;2-4,9-11H,5-8H2,1H3;1-3,8-9,11,23H,4-7,10H2;1-5H,(H,10,11);1-2H,(H2,7,8);1-5H2;1H3;1H,2H2/i;;;;;;;;;;1D
InChIKeyICXGEBCCUDUSEK-VZXDIZMMSA-N
MW3229.28 g/mol
LogP30.13
Rot. Bonds28

About CID 157236508

CID 157236508 (PubChem CID 157236508) has the molecular formula C157H158B2Br3Cl2F6N15O31P and a molecular weight of 3229.28 g/mol.

Molecular Properties

Compound NameCID 157236508
PubChem CID157236508
Molecular FormulaC157H158B2Br3Cl2F6N15O31P
Molecular Weight3229.28 g/mol
Exact Mass3223.81
IUPAC Name—
SMILESC1CCOCC1.CC(=O)Cl.CC(=O)OCc1c(-c2ccnc(N)c2N)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(-c2ccnc(N)c2[N+](=O)[O-])cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CCc1c(Br)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.COc1c(Br)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.Nc1nccc(Cl)c1[N+](=O)[O-].O=C1c2c(F)cc(C3CC3)cc2OCCN1c1cccc(Br)c1CO.O=Cc1ccc(C(=O)O)cc1.[2H][B]P
InChIInChI=1S/C27H31BFNO6.C26H23FN4O6.C26H25FN4O4.C20H19BrFNO2.2C19H17BrFNO3.C8H6O3.C5H4ClN3O2.C5H10O.C2H3ClO.BH3P/c1-16(31)34-15-19-20(28-35-26(2,3)27(4,5)36-28)7-6-8-22(19)30-11-12-33-23-14-18(17-9-10-17)13-21(29)24(23)25(30)32;1-14(32)37-13-19-17(18-7-8-29-25(28)24(18)31(34)35)3-2-4-21(19)30-9-10-36-22-12-16(15-5-6-15)11-20(27)23(22)26(30)33;1-14(32)35-13-19-17(18-7-8-30-25(29)24(18)28)3-2-4-21(19)31-9-10-34-22-12-16(15-5-6-15)11-20(27)23(22)26(31)33;1-2-14-15(21)4-3-5-17(14)23-8-9-25-18-11-13(12-6-7-12)10-16(22)19(18)20(23)24;1-24-18-13(20)3-2-4-15(18)22-7-8-25-16-10-12(11-5-6-11)9-14(21)17(16)19(22)23;20-14-2-1-3-16(13(14)10-23)22-6-7-25-17-9-12(11-4-5-11)8-15(21)18(17)19(22)24;9-5-6-1-3-7(4-2-6)8(10)11;6-3-1-2-8-5(7)4(3)9(10)11;1-2-4-6-5-3-1;1-2(3)4;1-2/h6-8,13-14,17H,9-12,15H2,1-5H3;2-4,7-8,11-12,15H,5-6,9-10,13H2,1H3,(H2,28,29);2-4,7-8,11-12,15H,5-6,9-10,13,28H2,1H3,(H2,29,30);3-5,10-12H,2,6-9H2,1H3;2-4,9-11H,5-8H2,1H3;1-3,8-9,11,23H,4-7,10H2;1-5H,(H,10,11);1-2H,(H2,7,8);1-5H2;1H3;1H,2H2/i;;;;;;;;;;1D
InChIKeyICXGEBCCUDUSEK-VZXDIZMMSA-N
XLogP30.13
TPSA613.76 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds28
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003229.28
LogP ≤ 530.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze CID 157236508 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157236508?
The IUPAC name of CID 157236508 (CID 157236508) is not available.
What is the SMILES notation for CID 157236508?
The canonical SMILES for CID 157236508 is C1CCOCC1.CC(=O)Cl.CC(=O)OCc1c(-c2ccnc(N)c2N)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(-c2ccnc(N)c2[N+](=O)[O-])cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CCc1c(Br)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.COc1c(Br)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.Nc1nccc(Cl)c1[N+](=O)[O-].O=C1c2c(F)cc(C3CC3)cc2OCCN1c1cccc(Br)c1CO.O=Cc1ccc(C(=O)O)cc1.[2H][B]P.
What is the InChIKey of CID 157236508?
The InChIKey is ICXGEBCCUDUSEK-VZXDIZMMSA-N. The full InChI is InChI=1S/C27H31BFNO6.C26H23FN4O6.C26H25FN4O4.C20H19BrFNO2.2C19H17BrFNO3.C8H6O3.C5H4ClN3O2.C5H10O.C2H3ClO.BH3P/c1-16(31)34-15-19-20(28-35-26(2,3)27(4,5)36-28)7-6-8-22(19)30-11-12-33-23-14-18(17-9-10-17)13-21(29)24(23)25(30)32;1-14(32)37-13-19-17(18-7-8-29-25(28)24(18)31(34)35)3-2-4-21(19)30-9-10-36-22-12-16(15-5-6-15)11-20(27)23(22)26(30)33;1-14(32)35-13-19-17(18-7-8-30-25(29)24(18)28)3-2-4-21(19)31-9-10-34-22-12-16(15-5-6-15)11-20(27)23(22)26(31)33;1-2-14-15(21)4-3-5-17(14)23-8-9-25-18-11-13(12-6-7-12)10-16(22)19(18)20(23)24;1-24-18-13(20)3-2-4-15(18)22-7-8-25-16-10-12(11-5-6-11)9-14(21)17(16)19(22)23;20-14-2-1-3-16(13(14)10-23)22-6-7-25-17-9-12(11-4-5-11)8-15(21)18(17)19(22)24;9-5-6-1-3-7(4-2-6)8(10)11;6-3-1-2-8-5(7)4(3)9(10)11;1-2-4-6-5-3-1;1-2(3)4;1-2/h6-8,13-14,17H,9-12,15H2,1-5H3;2-4,7-8,11-12,15H,5-6,9-10,13H2,1H3,(H2,28,29);2-4,7-8,11-12,15H,5-6,9-10,13,28H2,1H3,(H2,29,30);3-5,10-12H,2,6-9H2,1H3;2-4,9-11H,5-8H2,1H3;1-3,8-9,11,23H,4-7,10H2;1-5H,(H,10,11);1-2H,(H2,7,8);1-5H2;1H3;1H,2H2/i;;;;;;;;;;1D.
What are the key properties of CID 157236508?
CID 157236508 has a molecular weight of 3229.28 g/mol, XLogP of 30.13, 28 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157236508 is sourced from PubChem (CID 157236508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).