CID 159540912

C175H176BBr4F6N6O45S2 — CID 159540912

IUPAC—

SMILESCOc1cc(-c2cc3cc(CO)c(CO)cc3c(C)n2)cc(-c2ccccc2)c1OC.COc1cc(-c2cc3cc(CO)c(CO)cc3c(C)n2)cc(O)c1OC.COc1cc(-c2cc3cc(CO)c(CO)cc3c(C)n2)cc(OCc2ccccc2)c1OC.COc1cc(-c2cc3cc(CO)c(CO)cc3c(C)n2)cc(OS(=O)(=O)C(F)(F)F)c1OC.COc1cc(Br)cc(C=O)c1OC.COc1cc(Br)cc(O)c1OC.COc1cc(Br)cc(OCc2ccccc2)c1OC.COc1cc(Br)cc(OCc2ccccc2)c1OC.COc1cc(O[B]O)cc(OCc2ccccc2)c1OC.Cc1nc(OS(=O)(=O)C(F)(F)F)cc2cc(CO)c(CO)cc12.ON(O)c1ccccc1

InChIInChI=1S/C27H27NO5.C26H25NO4.C21H20F3NO7S.C20H21NO5.C15H16BO5.2C15H15BrO3.C13H12F3NO5S.C9H9BrO3.C8H9BrO3.C6H7NO2/c1-17-23-10-22(15-30)21(14-29)9-19(23)11-24(28-17)20-12-25(31-2)27(32-3)26(13-20)33-16-18-7-5-4-6-8-18;1-16-22-11-21(15-29)20(14-28)9-18(22)12-24(27-16)19-10-23(17-7-5-4-6-8-17)26(31-3)25(13-19)30-2;1-11-16-5-15(10-27)14(9-26)4-12(16)6-17(25-11)13-7-18(30-2)20(31-3)19(8-13)32-33(28,29)21(22,23)24;1-11-16-5-15(10-23)14(9-22)4-12(16)6-17(21-11)13-7-18(24)20(26-3)19(8-13)25-2;1-18-13-8-12(21-16-17)9-14(15(13)19-2)20-10-11-6-4-3-5-7-11;2*1-17-13-8-12(16)9-14(15(13)18-2)19-10-11-6-4-3-5-7-11;1-7-11-3-10(6-19)9(5-18)2-8(11)4-12(17-7)22-23(20,21)13(14,15)16;1-12-8-4-7(10)3-6(5-11)9(8)13-2;1-11-7-4-5(9)3-6(10)8(7)12-2;8-7(9)6-4-2-1-3-5-6/h4-13,29-30H,14-16H2,1-3H3;4-13,28-29H,14-15H2,1-3H3;4-8,26-27H,9-10H2,1-3H3;4-8,22-24H,9-10H2,1-3H3;3-9,17H,10H2,1-2H3;2*3-9H,10H2,1-2H3;2-4,18-19H,5-6H2,1H3;3-5H,1-2H3;3-4,10H,1-2H3;1-5,8-9H

InChIKeyARMHVTFUGTVBJN-UHFFFAOYSA-N

MW3591.88 g/mol

LogP33.79

Rot. Bonds53

About CID 159540912

CID 159540912 (PubChem CID 159540912) has the molecular formula C175H176BBr4F6N6O45S2 and a molecular weight of 3591.88 g/mol.

Molecular Properties

Compound Name	CID 159540912
PubChem CID	159540912
Molecular Formula	C175H176BBr4F6N6O45S2
Molecular Weight	3591.88 g/mol
Exact Mass	3585.78
IUPAC Name	—
SMILES	COc1cc(-c2cc3cc(CO)c(CO)cc3c(C)n2)cc(-c2ccccc2)c1OC.COc1cc(-c2cc3cc(CO)c(CO)cc3c(C)n2)cc(O)c1OC.COc1cc(-c2cc3cc(CO)c(CO)cc3c(C)n2)cc(OCc2ccccc2)c1OC.COc1cc(-c2cc3cc(CO)c(CO)cc3c(C)n2)cc(OS(=O)(=O)C(F)(F)F)c1OC.COc1cc(Br)cc(C=O)c1OC.COc1cc(Br)cc(O)c1OC.COc1cc(Br)cc(OCc2ccccc2)c1OC.COc1cc(Br)cc(OCc2ccccc2)c1OC.COc1cc(O[B]O)cc(OCc2ccccc2)c1OC.Cc1nc(OS(=O)(=O)C(F)(F)F)cc2cc(CO)c(CO)cc12.ON(O)c1ccccc1
InChI	InChI=1S/C27H27NO5.C26H25NO4.C21H20F3NO7S.C20H21NO5.C15H16BO5.2C15H15BrO3.C13H12F3NO5S.C9H9BrO3.C8H9BrO3.C6H7NO2/c1-17-23-10-22(15-30)21(14-29)9-19(23)11-24(28-17)20-12-25(31-2)27(32-3)26(13-20)33-16-18-7-5-4-6-8-18;1-16-22-11-21(15-29)20(14-28)9-18(22)12-24(27-16)19-10-23(17-7-5-4-6-8-17)26(31-3)25(13-19)30-2;1-11-16-5-15(10-27)14(9-26)4-12(16)6-17(25-11)13-7-18(30-2)20(31-3)19(8-13)32-33(28,29)21(22,23)24;1-11-16-5-15(10-23)14(9-22)4-12(16)6-17(21-11)13-7-18(24)20(26-3)19(8-13)25-2;1-18-13-8-12(21-16-17)9-14(15(13)19-2)20-10-11-6-4-3-5-7-11;21-17-13-8-12(16)9-14(15(13)18-2)19-10-11-6-4-3-5-7-11;1-7-11-3-10(6-19)9(5-18)2-8(11)4-12(17-7)22-23(20,21)13(14,15)16;1-12-8-4-7(10)3-6(5-11)9(8)13-2;1-11-7-4-5(9)3-6(10)8(7)12-2;8-7(9)6-4-2-1-3-5-6/h4-13,29-30H,14-16H2,1-3H3;4-13,28-29H,14-15H2,1-3H3;4-8,26-27H,9-10H2,1-3H3;4-8,22-24H,9-10H2,1-3H3;3-9,17H,10H2,1-2H3;23-9H,10H2,1-2H3;2-4,18-19H,5-6H2,1H3;3-5H,1-2H3;3-4,10H,1-2H3;1-5,8-9H
InChIKey	ARMHVTFUGTVBJN-UHFFFAOYSA-N
XLogP	33.79
TPSA	687.24 Å²
H-Bond Donors	15
H-Bond Acceptors	51
Rotatable Bonds	53
Heavy Atoms	239
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3591.88
LogP ≤ 5	33.79
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159540912?

The IUPAC name of CID 159540912 (CID 159540912) is not available.

What is the SMILES notation for CID 159540912?

The canonical SMILES for CID 159540912 is COc1cc(-c2cc3cc(CO)c(CO)cc3c(C)n2)cc(-c2ccccc2)c1OC.COc1cc(-c2cc3cc(CO)c(CO)cc3c(C)n2)cc(O)c1OC.COc1cc(-c2cc3cc(CO)c(CO)cc3c(C)n2)cc(OCc2ccccc2)c1OC.COc1cc(-c2cc3cc(CO)c(CO)cc3c(C)n2)cc(OS(=O)(=O)C(F)(F)F)c1OC.COc1cc(Br)cc(C=O)c1OC.COc1cc(Br)cc(O)c1OC.COc1cc(Br)cc(OCc2ccccc2)c1OC.COc1cc(Br)cc(OCc2ccccc2)c1OC.COc1cc(O[B]O)cc(OCc2ccccc2)c1OC.Cc1nc(OS(=O)(=O)C(F)(F)F)cc2cc(CO)c(CO)cc12.ON(O)c1ccccc1.

What is the InChIKey of CID 159540912?

The InChIKey is ARMHVTFUGTVBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5.C26H25NO4.C21H20F3NO7S.C20H21NO5.C15H16BO5.2C15H15BrO3.C13H12F3NO5S.C9H9BrO3.C8H9BrO3.C6H7NO2/c1-17-23-10-22(15-30)21(14-29)9-19(23)11-24(28-17)20-12-25(31-2)27(32-3)26(13-20)33-16-18-7-5-4-6-8-18;1-16-22-11-21(15-29)20(14-28)9-18(22)12-24(27-16)19-10-23(17-7-5-4-6-8-17)26(31-3)25(13-19)30-2;1-11-16-5-15(10-27)14(9-26)4-12(16)6-17(25-11)13-7-18(30-2)20(31-3)19(8-13)32-33(28,29)21(22,23)24;1-11-16-5-15(10-23)14(9-22)4-12(16)6-17(21-11)13-7-18(24)20(26-3)19(8-13)25-2;1-18-13-8-12(21-16-17)9-14(15(13)19-2)20-10-11-6-4-3-5-7-11;2*1-17-13-8-12(16)9-14(15(13)18-2)19-10-11-6-4-3-5-7-11;1-7-11-3-10(6-19)9(5-18)2-8(11)4-12(17-7)22-23(20,21)13(14,15)16;1-12-8-4-7(10)3-6(5-11)9(8)13-2;1-11-7-4-5(9)3-6(10)8(7)12-2;8-7(9)6-4-2-1-3-5-6/h4-13,29-30H,14-16H2,1-3H3;4-13,28-29H,14-15H2,1-3H3;4-8,26-27H,9-10H2,1-3H3;4-8,22-24H,9-10H2,1-3H3;3-9,17H,10H2,1-2H3;2*3-9H,10H2,1-2H3;2-4,18-19H,5-6H2,1H3;3-5H,1-2H3;3-4,10H,1-2H3;1-5,8-9H.

What are the key properties of CID 159540912?

CID 159540912 has a molecular weight of 3591.88 g/mol, XLogP of 33.79, 53 rotatable bonds, 15 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159540912 is sourced from PubChem (CID 159540912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).