CID 158448261

C93H153F6N11O20 — CID 158448261

About CID 158448261

CID 158448261 (PubChem CID 158448261) has the molecular formula C93H153F6N11O20 and a molecular weight of 1861.30 g/mol.

Molecular Properties

• Compound Name: CID 158448261
• PubChem CID: 158448261
• Molecular Formula: C93H153F6N11O20
• Molecular Weight: 1861.30 g/mol
• Exact Mass: 1860.13
• IUPAC Name: —
• SMILES: C.C.CC.CC(C)CCC=O.CC[C@@H](C)C(=O)N[C@@H]1C(=O)N2C(C(=O)N[C@@H]3CCCc4ccccc43)CC[C@@H]2O[C@@H]1C.COC(C)CCC(CC(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[C@H](C)O)C(=O)N[C@@H]1CCCc2ccccc21.C[C@@H](O)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)O.N.OCC(F)(F)F.[2H]C(=O)C(F)(F)F.[2H]N.[C-]#[N+][C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C31H49N3O7.C24H33N3O4.C13H24N2O6.C11H11N.C6H12O.C2H3F3O.C2HF3O.C2H6.2CH4.2H3N/c1-19(40-8)16-17-23(29(38)32-25-15-11-13-22-12-9-10-14-24(22)25)18-26(36)27(21(3)35)33-28(37)20(2)34(7)30(39)41-31(4,5)6;1-4-14(2)22(28)26-21-15(3)31-20-13-12-19(27(20)24(21)30)23(29)25-18-11-7-9-16-8-5-6-10-17(16)18;1-7(15(6)12(20)21-13(3,4)5)10(17)14-9(8(2)16)11(18)19;1-12-11-8-4-6-9-5-2-3-7-10(9)11;1-6(2)4-3-5-7;2*3-2(4,5)1-6;1-2;;;;/h9-10,12,14,19-21,23,25,27,35H,11,13,15-18H2,1-8H3,(H,32,38)(H,33,37);5-6,8,10,14-15,18-21H,4,7,9,11-13H2,1-3H3,(H,25,29)(H,26,28);7-9,16H,1-6H3,(H,14,17)(H,18,19);2-3,5,7,11H,4,6,8H2;5-6H,3-4H2,1-2H3;6H,1H2;1H;1-2H3;2*1H4;2*1H3/t19?,20-,21-,23?,25+,27-;14-,15-,18-,19?,20+,21+;7-,8+,9-;11-;;;;;;;;/m0101......../s1/i;;;;;;1D;;;;;/hD
• InChIKey: VRMHIQMLVVPNEH-YLFCUMGPSA-N
• XLogP: 14.85
• TPSA: 466.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1861.30
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158448261?

The IUPAC name of CID 158448261 (CID 158448261) is not available.

What is the SMILES notation for CID 158448261?

The canonical SMILES for CID 158448261 is C.C.CC.CC(C)CCC=O.CC[C@@H](C)C(=O)N[C@@H]1C(=O)N2C(C(=O)N[C@@H]3CCCc4ccccc43)CC[C@@H]2O[C@@H]1C.COC(C)CCC(CC(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[C@H](C)O)C(=O)N[C@@H]1CCCc2ccccc21.C[C@@H](O)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)O.N.OCC(F)(F)F.[2H]C(=O)C(F)(F)F.[2H]N.[C-]#[N+][C@@H]1CCCc2ccccc21.

What is the InChIKey of CID 158448261?

The InChIKey is VRMHIQMLVVPNEH-YLFCUMGPSA-N. The full InChI is InChI=1S/C31H49N3O7.C24H33N3O4.C13H24N2O6.C11H11N.C6H12O.C2H3F3O.C2HF3O.C2H6.2CH4.2H3N/c1-19(40-8)16-17-23(29(38)32-25-15-11-13-22-12-9-10-14-24(22)25)18-26(36)27(21(3)35)33-28(37)20(2)34(7)30(39)41-31(4,5)6;1-4-14(2)22(28)26-21-15(3)31-20-13-12-19(27(20)24(21)30)23(29)25-18-11-7-9-16-8-5-6-10-17(16)18;1-7(15(6)12(20)21-13(3,4)5)10(17)14-9(8(2)16)11(18)19;1-12-11-8-4-6-9-5-2-3-7-10(9)11;1-6(2)4-3-5-7;2*3-2(4,5)1-6;1-2;;;;/h9-10,12,14,19-21,23,25,27,35H,11,13,15-18H2,1-8H3,(H,32,38)(H,33,37);5-6,8,10,14-15,18-21H,4,7,9,11-13H2,1-3H3,(H,25,29)(H,26,28);7-9,16H,1-6H3,(H,14,17)(H,18,19);2-3,5,7,11H,4,6,8H2;5-6H,3-4H2,1-2H3;6H,1H2;1H;1-2H3;2*1H4;2*1H3/t19?,20-,21-,23?,25+,27-;14-,15-,18-,19?,20+,21+;7-,8+,9-;11-;;;;;;;;/m0101......../s1/i;;;;;;1D;;;;;/hD.

What are the key properties of CID 158448261?

CID 158448261 has a molecular weight of 1861.30 g/mol, XLogP of 14.85, 26 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158448261 is sourced from PubChem (CID 158448261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).