CID 160511045

C110H125F2N3O22S2 — CID 160511045

About CID 160511045

CID 160511045 (PubChem CID 160511045) has the molecular formula C110H125F2N3O22S2 and a molecular weight of 1948.36 g/mol.

Molecular Properties

• Compound Name: CID 160511045
• PubChem CID: 160511045
• Molecular Formula: C110H125F2N3O22S2
• Molecular Weight: 1948.36 g/mol
• Exact Mass: 1946.84
• IUPAC Name: —
• SMILES: CNC(=O)CCC(=O)O[C@@H]1C(C)OC(O[C@@H]2[C@H](OCc3ccccc3)C(F)OC(COCc3ccccc3)[C@@H]2OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1.CNC(=O)CCC(=O)O[C@@H]1C(C)O[C@H](Sc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1.O[C@@H]1C(OCc2ccccc2)[C@@H](F)OC(COCc2ccccc2)[C@@H]1OCc1ccccc1.[2H]N([3H])S[3H]
• InChI: InChI=1S/C52H58FNO11.C31H35NO6S.C27H29FO5.H3NS/c1-36-45(64-44(56)29-28-43(55)54-2)47(59-32-39-22-12-5-13-23-39)50(61-34-41-26-16-7-17-27-41)52(62-36)65-48-46(58-31-38-20-10-4-11-21-38)42(35-57-30-37-18-8-3-9-19-37)63-51(53)49(48)60-33-40-24-14-6-15-25-40;1-22-28(38-27(34)19-18-26(33)32-2)29(35-20-23-12-6-3-7-13-23)30(36-21-24-14-8-4-9-15-24)31(37-22)39-25-16-10-5-11-17-25;28-27-26(32-18-22-14-8-3-9-15-22)24(29)25(31-17-21-12-6-2-7-13-21)23(33-27)19-30-16-20-10-4-1-5-11-20;1-2/h3-27,36,42,45-52H,28-35H2,1-2H3,(H,54,55);3-17,22,28-31H,18-21H2,1-2H3,(H,32,33);1-15,23-27,29H,16-19H2;2H,1H2/t36?,42?,45-,46+,47+,48+,49+,50?,51?,52?;22?,28-,29+,30?,31-;23?,24-,25-,26?,27-;/m110./s1/i;;;2T/hTD
• InChIKey: QTAWPDVORNPGGE-DVNJJWKYSA-N
• XLogP: 17.16
• TPSA: 295.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 45
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1948.36
LogP ≤ 5	17.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160511045?

The IUPAC name of CID 160511045 (CID 160511045) is not available.

What is the SMILES notation for CID 160511045?

The canonical SMILES for CID 160511045 is CNC(=O)CCC(=O)O[C@@H]1C(C)OC(O[C@@H]2[C@H](OCc3ccccc3)C(F)OC(COCc3ccccc3)[C@@H]2OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1.CNC(=O)CCC(=O)O[C@@H]1C(C)O[C@H](Sc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1.O[C@@H]1C(OCc2ccccc2)[C@@H](F)OC(COCc2ccccc2)[C@@H]1OCc1ccccc1.[2H]N([3H])S[3H].

What is the InChIKey of CID 160511045?

The InChIKey is QTAWPDVORNPGGE-DVNJJWKYSA-N. The full InChI is InChI=1S/C52H58FNO11.C31H35NO6S.C27H29FO5.H3NS/c1-36-45(64-44(56)29-28-43(55)54-2)47(59-32-39-22-12-5-13-23-39)50(61-34-41-26-16-7-17-27-41)52(62-36)65-48-46(58-31-38-20-10-4-11-21-38)42(35-57-30-37-18-8-3-9-19-37)63-51(53)49(48)60-33-40-24-14-6-15-25-40;1-22-28(38-27(34)19-18-26(33)32-2)29(35-20-23-12-6-3-7-13-23)30(36-21-24-14-8-4-9-15-24)31(37-22)39-25-16-10-5-11-17-25;28-27-26(32-18-22-14-8-3-9-15-22)24(29)25(31-17-21-12-6-2-7-13-21)23(33-27)19-30-16-20-10-4-1-5-11-20;1-2/h3-27,36,42,45-52H,28-35H2,1-2H3,(H,54,55);3-17,22,28-31H,18-21H2,1-2H3,(H,32,33);1-15,23-27,29H,16-19H2;2H,1H2/t36?,42?,45-,46+,47+,48+,49+,50?,51?,52?;22?,28-,29+,30?,31-;23?,24-,25-,26?,27-;/m110./s1/i;;;2T/hTD.

What are the key properties of CID 160511045?

CID 160511045 has a molecular weight of 1948.36 g/mol, XLogP of 17.16, 45 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160511045 is sourced from PubChem (CID 160511045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).