CID 165002690

C123H165BF9IN12NaO26 — CID 165002690

IUPAC—
SMILESC.C.C1CCOC1.CC1CCC(=O)N1C(=O)OC(C)(C)C.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(C)CCC2c2ccc(F)cc2OC)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.COc1cc(F)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.COc1cc(F)ccc1C1=NC(C)CC1.COc1cc(F)ccc1C1CCC(C)N1.COc1cc(F)ccc1C1CCC(C)N1.COc1cc(F)ccc1I.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C27H29FN4O6.C17H24FNO4.C15H15N3O6.2C12H16FNO.C12H14FNO.C10H17NO3.C7H6FIO.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-15-4-9-21(19-7-5-17(28)13-22(19)37-3)32(15)23(33)14-31-24(34)27(38-26(31)36)11-10-16-12-18(6-8-20(16)27)30-25(35)29-2;1-11(19-16(21)23-17(2,3)4)6-9-14(20)13-8-7-12(18)10-15(13)22-5;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*1-8-3-6-11(14-8)10-5-4-9(13)7-12(10)15-2;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;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;;;;;/h5-8,12-13,15,21H,4,9-11,14H2,1-3H3,(H2,29,30,35);7-8,10-11H,6,9H2,1-5H3,(H,19,21);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*4-5,7-8,11,14H,3,6H2,1-2H3;4-5,7-8H,3,6H2,1-2H3;7H,5-6H2,1-4H3;2-4H,1H3;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t15?,21?,27-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyNMQLQVBKYKCIQS-UISVRPKRSA-N
MW2560.43 g/mol
LogP20.47
Rot. Bonds21

About CID 165002690

CID 165002690 (PubChem CID 165002690) has the molecular formula C123H165BF9IN12NaO26 and a molecular weight of 2560.43 g/mol.

Molecular Properties

Compound NameCID 165002690
PubChem CID165002690
Molecular FormulaC123H165BF9IN12NaO26
Molecular Weight2560.43 g/mol
Exact Mass2559.09
IUPAC Name—
SMILESC.C.C1CCOC1.CC1CCC(=O)N1C(=O)OC(C)(C)C.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(C)CCC2c2ccc(F)cc2OC)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.COc1cc(F)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.COc1cc(F)ccc1C1=NC(C)CC1.COc1cc(F)ccc1C1CCC(C)N1.COc1cc(F)ccc1C1CCC(C)N1.COc1cc(F)ccc1I.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C27H29FN4O6.C17H24FNO4.C15H15N3O6.2C12H16FNO.C12H14FNO.C10H17NO3.C7H6FIO.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-15-4-9-21(19-7-5-17(28)13-22(19)37-3)32(15)23(33)14-31-24(34)27(38-26(31)36)11-10-16-12-18(6-8-20(16)27)30-25(35)29-2;1-11(19-16(21)23-17(2,3)4)6-9-14(20)13-8-7-12(18)10-15(13)22-5;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*1-8-3-6-11(14-8)10-5-4-9(13)7-12(10)15-2;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;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;;;;;/h5-8,12-13,15,21H,4,9-11,14H2,1-3H3,(H2,29,30,35);7-8,10-11H,6,9H2,1-5H3,(H,19,21);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*4-5,7-8,11,14H,3,6H2,1-2H3;4-5,7-8H,3,6H2,1-2H3;7H,5-6H2,1-4H3;2-4H,1H3;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t15?,21?,27-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyNMQLQVBKYKCIQS-UISVRPKRSA-N
XLogP20.47
TPSA473.43 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002560.43
LogP ≤ 520.47
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': '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 165002690?
The IUPAC name of CID 165002690 (CID 165002690) is not available.
What is the SMILES notation for CID 165002690?
The canonical SMILES for CID 165002690 is C.C.C1CCOC1.CC1CCC(=O)N1C(=O)OC(C)(C)C.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(C)CCC2c2ccc(F)cc2OC)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.COc1cc(F)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.COc1cc(F)ccc1C1=NC(C)CC1.COc1cc(F)ccc1C1CCC(C)N1.COc1cc(F)ccc1C1CCC(C)N1.COc1cc(F)ccc1I.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+].
What is the InChIKey of CID 165002690?
The InChIKey is NMQLQVBKYKCIQS-UISVRPKRSA-N. The full InChI is InChI=1S/C27H29FN4O6.C17H24FNO4.C15H15N3O6.2C12H16FNO.C12H14FNO.C10H17NO3.C7H6FIO.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-15-4-9-21(19-7-5-17(28)13-22(19)37-3)32(15)23(33)14-31-24(34)27(38-26(31)36)11-10-16-12-18(6-8-20(16)27)30-25(35)29-2;1-11(19-16(21)23-17(2,3)4)6-9-14(20)13-8-7-12(18)10-15(13)22-5;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*1-8-3-6-11(14-8)10-5-4-9(13)7-12(10)15-2;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;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;;;;;/h5-8,12-13,15,21H,4,9-11,14H2,1-3H3,(H2,29,30,35);7-8,10-11H,6,9H2,1-5H3,(H,19,21);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*4-5,7-8,11,14H,3,6H2,1-2H3;4-5,7-8H,3,6H2,1-2H3;7H,5-6H2,1-4H3;2-4H,1H3;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t15?,21?,27-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;.
What are the key properties of CID 165002690?
CID 165002690 has a molecular weight of 2560.43 g/mol, XLogP of 20.47, 21 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165002690 is sourced from PubChem (CID 165002690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).