CID 165042240

C117H144BF18IN12NaO26 — CID 165042240

IUPAC—
SMILESC.C.C1CCOC1.CC(C)(C)OC(=O)N1CCCC1=O.CC(C)(C)OC(=O)NCCCC(=O)c1ccccc1OC(F)(F)F.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2CCCC2c2ccccc2OC)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.FC(F)(F)Oc1ccccc1C1=NCCC1.FC(F)(F)Oc1ccccc1C1CCCN1.FC(F)(F)Oc1ccccc1C1CCCN1.FC(F)(F)Oc1ccccc1I.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C26H28N4O6.C16H20F3NO4.C15H15N3O6.2C11H12F3NO.C11H10F3NO.C9H15NO3.C7H4F3IO.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-27-24(33)28-17-9-10-19-16(14-17)11-12-26(19)23(32)30(25(34)36-26)15-22(31)29-13-5-7-20(29)18-6-3-4-8-21(18)35-2;1-15(2,3)24-14(22)20-10-6-8-12(21)11-7-4-5-9-13(11)23-16(17,18)19;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;3*12-11(13,14)16-10-6-2-1-4-8(10)9-5-3-7-15-9;1-9(2,3)13-8(12)10-6-4-5-7(10)11;8-7(9,10)12-6-4-2-1-3-5(6)11;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h3-4,6,8-10,14,20H,5,7,11-13,15H2,1-2H3,(H2,27,28,33);4-5,7,9H,6,8,10H2,1-3H3,(H,20,22);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*1-2,4,6,9,15H,3,5,7H2;1-2,4,6H,3,5,7H2;4-6H2,1-3H3;1-4H;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t20?,26-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyPNNQZTGPONXGCW-UUHJWWFDSA-N
MW2638.17 g/mol
LogP21.75
Rot. Bonds21

About CID 165042240

CID 165042240 (PubChem CID 165042240) has the molecular formula C117H144BF18IN12NaO26 and a molecular weight of 2638.17 g/mol.

Molecular Properties

Compound NameCID 165042240
PubChem CID165042240
Molecular FormulaC117H144BF18IN12NaO26
Molecular Weight2638.17 g/mol
Exact Mass2636.91
IUPAC Name—
SMILESC.C.C1CCOC1.CC(C)(C)OC(=O)N1CCCC1=O.CC(C)(C)OC(=O)NCCCC(=O)c1ccccc1OC(F)(F)F.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2CCCC2c2ccccc2OC)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.FC(F)(F)Oc1ccccc1C1=NCCC1.FC(F)(F)Oc1ccccc1C1CCCN1.FC(F)(F)Oc1ccccc1C1CCCN1.FC(F)(F)Oc1ccccc1I.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C26H28N4O6.C16H20F3NO4.C15H15N3O6.2C11H12F3NO.C11H10F3NO.C9H15NO3.C7H4F3IO.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-27-24(33)28-17-9-10-19-16(14-17)11-12-26(19)23(32)30(25(34)36-26)15-22(31)29-13-5-7-20(29)18-6-3-4-8-21(18)35-2;1-15(2,3)24-14(22)20-10-6-8-12(21)11-7-4-5-9-13(11)23-16(17,18)19;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;3*12-11(13,14)16-10-6-2-1-4-8(10)9-5-3-7-15-9;1-9(2,3)13-8(12)10-6-4-5-7(10)11;8-7(9,10)12-6-4-2-1-3-5(6)11;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h3-4,6,8-10,14,20H,5,7,11-13,15H2,1-2H3,(H2,27,28,33);4-5,7,9H,6,8,10H2,1-3H3,(H,20,22);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*1-2,4,6,9,15H,3,5,7H2;1-2,4,6H,3,5,7H2;4-6H2,1-3H3;1-4H;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t20?,26-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyPNNQZTGPONXGCW-UUHJWWFDSA-N
XLogP21.75
TPSA473.43 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002638.17
LogP ≤ 521.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze CID 165042240 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 165042240?
The IUPAC name of CID 165042240 (CID 165042240) is not available.
What is the SMILES notation for CID 165042240?
The canonical SMILES for CID 165042240 is C.C.C1CCOC1.CC(C)(C)OC(=O)N1CCCC1=O.CC(C)(C)OC(=O)NCCCC(=O)c1ccccc1OC(F)(F)F.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2CCCC2c2ccccc2OC)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.FC(F)(F)Oc1ccccc1C1=NCCC1.FC(F)(F)Oc1ccccc1C1CCCN1.FC(F)(F)Oc1ccccc1C1CCCN1.FC(F)(F)Oc1ccccc1I.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+].
What is the InChIKey of CID 165042240?
The InChIKey is PNNQZTGPONXGCW-UUHJWWFDSA-N. The full InChI is InChI=1S/C26H28N4O6.C16H20F3NO4.C15H15N3O6.2C11H12F3NO.C11H10F3NO.C9H15NO3.C7H4F3IO.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-27-24(33)28-17-9-10-19-16(14-17)11-12-26(19)23(32)30(25(34)36-26)15-22(31)29-13-5-7-20(29)18-6-3-4-8-21(18)35-2;1-15(2,3)24-14(22)20-10-6-8-12(21)11-7-4-5-9-13(11)23-16(17,18)19;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;3*12-11(13,14)16-10-6-2-1-4-8(10)9-5-3-7-15-9;1-9(2,3)13-8(12)10-6-4-5-7(10)11;8-7(9,10)12-6-4-2-1-3-5(6)11;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h3-4,6,8-10,14,20H,5,7,11-13,15H2,1-2H3,(H2,27,28,33);4-5,7,9H,6,8,10H2,1-3H3,(H,20,22);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*1-2,4,6,9,15H,3,5,7H2;1-2,4,6H,3,5,7H2;4-6H2,1-3H3;1-4H;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t20?,26-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;.
What are the key properties of CID 165042240?
CID 165042240 has a molecular weight of 2638.17 g/mol, XLogP of 21.75, 21 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165042240 is sourced from PubChem (CID 165042240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).