CID 158133402

C155H307BF3N4O15S — CID 158133402

IUPAC—

SMILESC.CCCCCCCCCCCCCCCCCCOC[C@@H]1CC[C@@H](CC)O1.CCCCCCCCCCCCCCCCCCOC[C@@H]1CC[C@@H](CN)O1.CCCCCCCCCCCCCCCCCCOC[C@@H]1CC[C@@H](CN)O1.CCCCCCCCCCCCCCCCCCOC[C@@H]1CC[C@@H](COS(=O)(=O)C(F)(F)F)O1.CCCCCCCCCCCCCCCCCCOC[C@H]1CC[C@@H](CC)O1.CCCCCCCCCCCCCCCCCCOC[C@H]1CC[C@@H](CN)O1.NCc1ccccc1.[B]

InChIInChI=1S/C25H47F3O5S.2C25H50O2.3C24H49NO2.C7H9N.CH4.B/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-21-23-18-19-24(33-23)22-32-34(29,30)25(26,27)28;2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-25-21-20-24(4-2)27-25;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-24-19-18-23(21-25)27-24;8-6-7-4-2-1-3-5-7;;/h23-24H,2-22H2,1H3;2*24-25H,3-23H2,1-2H3;3*23-24H,2-22,25H2,1H3;1-5H,6,8H2;1H4;/t23-,24-;24-,25+;24-,25-;23-,24+;2*23-,24-;;;/m011000.../s1

InChIKeyNODNDASBNRARTF-OSZDWKPKSA-N

MW2567.05 g/mol

LogP45.84

Rot. Bonds123

About CID 158133402

CID 158133402 (PubChem CID 158133402) has the molecular formula C155H307BF3N4O15S and a molecular weight of 2567.05 g/mol.

Molecular Properties

Compound Name	CID 158133402
PubChem CID	158133402
Molecular Formula	C155H307BF3N4O15S
Molecular Weight	2567.05 g/mol
Exact Mass	2565.31
IUPAC Name	—
SMILES	C.CCCCCCCCCCCCCCCCCCOC[C@@H]1CC[C@@H](CC)O1.CCCCCCCCCCCCCCCCCCOC[C@@H]1CC[C@@H](CN)O1.CCCCCCCCCCCCCCCCCCOC[C@@H]1CC[C@@H](CN)O1.CCCCCCCCCCCCCCCCCCOC[C@@H]1CC[C@@H](COS(=O)(=O)C(F)(F)F)O1.CCCCCCCCCCCCCCCCCCOC[C@H]1CC[C@@H](CC)O1.CCCCCCCCCCCCCCCCCCOC[C@H]1CC[C@@H](CN)O1.NCc1ccccc1.[B]
InChI	InChI=1S/C25H47F3O5S.2C25H50O2.3C24H49NO2.C7H9N.CH4.B/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-21-23-18-19-24(33-23)22-32-34(29,30)25(26,27)28;21-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-25-21-20-24(4-2)27-25;31-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-24-19-18-23(21-25)27-24;8-6-7-4-2-1-3-5-7;;/h23-24H,2-22H2,1H3;224-25H,3-23H2,1-2H3;323-24H,2-22,25H2,1H3;1-5H,6,8H2;1H4;/t23-,24-;24-,25+;24-,25-;23-,24+;2*23-,24-;;;/m011000.../s1
InChIKey	NODNDASBNRARTF-OSZDWKPKSA-N
XLogP	45.84
TPSA	258.21 Å²
H-Bond Donors	4
H-Bond Acceptors	19
Rotatable Bonds	123
Heavy Atoms	179
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2567.05
LogP ≤ 5	45.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 158133402?

The IUPAC name of CID 158133402 (CID 158133402) is not available.

What is the SMILES notation for CID 158133402?

The canonical SMILES for CID 158133402 is C.CCCCCCCCCCCCCCCCCCOC[C@@H]1CC[C@@H](CC)O1.CCCCCCCCCCCCCCCCCCOC[C@@H]1CC[C@@H](CN)O1.CCCCCCCCCCCCCCCCCCOC[C@@H]1CC[C@@H](CN)O1.CCCCCCCCCCCCCCCCCCOC[C@@H]1CC[C@@H](COS(=O)(=O)C(F)(F)F)O1.CCCCCCCCCCCCCCCCCCOC[C@H]1CC[C@@H](CC)O1.CCCCCCCCCCCCCCCCCCOC[C@H]1CC[C@@H](CN)O1.NCc1ccccc1.[B].

What is the InChIKey of CID 158133402?

The InChIKey is NODNDASBNRARTF-OSZDWKPKSA-N. The full InChI is InChI=1S/C25H47F3O5S.2C25H50O2.3C24H49NO2.C7H9N.CH4.B/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-21-23-18-19-24(33-23)22-32-34(29,30)25(26,27)28;2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-25-21-20-24(4-2)27-25;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-24-19-18-23(21-25)27-24;8-6-7-4-2-1-3-5-7;;/h23-24H,2-22H2,1H3;2*24-25H,3-23H2,1-2H3;3*23-24H,2-22,25H2,1H3;1-5H,6,8H2;1H4;/t23-,24-;24-,25+;24-,25-;23-,24+;2*23-,24-;;;/m011000.../s1.

What are the key properties of CID 158133402?

CID 158133402 has a molecular weight of 2567.05 g/mol, XLogP of 45.84, 123 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158133402 is sourced from PubChem (CID 158133402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).