CID 165015462

C117H153BF9IN12NaO26 — CID 165015462

IUPAC—
SMILESC.C.C1CCOC1.CC(C)(C)OC(=O)N1CCCC1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2OC)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.COc1cc(F)ccc1C(=O)CCCNC(=O)OC(C)(C)C.COc1cc(F)ccc1C1=NCCC1.COc1cc(F)ccc1C1CCCN1.COc1cc(F)ccc1C1CCCN1.COc1cc(F)ccc1I.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C26H27FN4O6.C16H22FNO4.C15H15N3O6.2C11H14FNO.C11H12FNO.C9H15NO3.C7H6FIO.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-28-24(34)29-17-6-8-19-15(12-17)9-10-26(19)23(33)31(25(35)37-26)14-22(32)30-11-3-4-20(30)18-7-5-16(27)13-21(18)36-2;1-16(2,3)22-15(20)18-9-5-6-13(19)12-8-7-11(17)10-14(12)21-4;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*1-14-11-7-8(12)4-5-9(11)10-3-2-6-13-10;1-9(2,3)13-8(12)10-6-4-5-7(10)11;1-10-7-4-5(8)2-3-6(7)9;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h5-8,12-13,20H,3-4,9-11,14H2,1-2H3,(H2,28,29,34);7-8,10H,5-6,9H2,1-4H3,(H,18,20);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*4-5,7,10,13H,2-3,6H2,1H3;4-5,7H,2-3,6H2,1H3;4-6H2,1-3H3;2-4H,1H3;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t20?,26-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyPDTSZPCZOQAILR-UUHJWWFDSA-N
MW2476.26 g/mol
LogP18.14
Rot. Bonds21

About CID 165015462

CID 165015462 (PubChem CID 165015462) has the molecular formula C117H153BF9IN12NaO26 and a molecular weight of 2476.26 g/mol.

Molecular Properties

Compound NameCID 165015462
PubChem CID165015462
Molecular FormulaC117H153BF9IN12NaO26
Molecular Weight2476.26 g/mol
Exact Mass2475.00
IUPAC Name—
SMILESC.C.C1CCOC1.CC(C)(C)OC(=O)N1CCCC1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2OC)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.COc1cc(F)ccc1C(=O)CCCNC(=O)OC(C)(C)C.COc1cc(F)ccc1C1=NCCC1.COc1cc(F)ccc1C1CCCN1.COc1cc(F)ccc1C1CCCN1.COc1cc(F)ccc1I.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C26H27FN4O6.C16H22FNO4.C15H15N3O6.2C11H14FNO.C11H12FNO.C9H15NO3.C7H6FIO.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-28-24(34)29-17-6-8-19-15(12-17)9-10-26(19)23(33)31(25(35)37-26)14-22(32)30-11-3-4-20(30)18-7-5-16(27)13-21(18)36-2;1-16(2,3)22-15(20)18-9-5-6-13(19)12-8-7-11(17)10-14(12)21-4;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*1-14-11-7-8(12)4-5-9(11)10-3-2-6-13-10;1-9(2,3)13-8(12)10-6-4-5-7(10)11;1-10-7-4-5(8)2-3-6(7)9;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h5-8,12-13,20H,3-4,9-11,14H2,1-2H3,(H2,28,29,34);7-8,10H,5-6,9H2,1-4H3,(H,18,20);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*4-5,7,10,13H,2-3,6H2,1H3;4-5,7H,2-3,6H2,1H3;4-6H2,1-3H3;2-4H,1H3;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t20?,26-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyPDTSZPCZOQAILR-UUHJWWFDSA-N
XLogP18.14
TPSA473.43 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002476.26
LogP ≤ 518.14
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 165015462?
The IUPAC name of CID 165015462 (CID 165015462) is not available.
What is the SMILES notation for CID 165015462?
The canonical SMILES for CID 165015462 is C.C.C1CCOC1.CC(C)(C)OC(=O)N1CCCC1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2OC)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.COc1cc(F)ccc1C(=O)CCCNC(=O)OC(C)(C)C.COc1cc(F)ccc1C1=NCCC1.COc1cc(F)ccc1C1CCCN1.COc1cc(F)ccc1C1CCCN1.COc1cc(F)ccc1I.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+].
What is the InChIKey of CID 165015462?
The InChIKey is PDTSZPCZOQAILR-UUHJWWFDSA-N. The full InChI is InChI=1S/C26H27FN4O6.C16H22FNO4.C15H15N3O6.2C11H14FNO.C11H12FNO.C9H15NO3.C7H6FIO.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-28-24(34)29-17-6-8-19-15(12-17)9-10-26(19)23(33)31(25(35)37-26)14-22(32)30-11-3-4-20(30)18-7-5-16(27)13-21(18)36-2;1-16(2,3)22-15(20)18-9-5-6-13(19)12-8-7-11(17)10-14(12)21-4;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*1-14-11-7-8(12)4-5-9(11)10-3-2-6-13-10;1-9(2,3)13-8(12)10-6-4-5-7(10)11;1-10-7-4-5(8)2-3-6(7)9;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h5-8,12-13,20H,3-4,9-11,14H2,1-2H3,(H2,28,29,34);7-8,10H,5-6,9H2,1-4H3,(H,18,20);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*4-5,7,10,13H,2-3,6H2,1H3;4-5,7H,2-3,6H2,1H3;4-6H2,1-3H3;2-4H,1H3;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 165015462?
CID 165015462 has a molecular weight of 2476.26 g/mol, XLogP of 18.14, 21 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165015462 is sourced from PubChem (CID 165015462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).