CID 164990170

C99H147BF3IN24NaO20 — CID 164990170

IUPAC—
SMILESC.C.C1CCOC1.CC(C)(C)OC(=O)N1CCCC1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2CCCC2c2nccn2C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.Cn1ccnc1C(=O)CCCNC(=O)OC(C)(C)C.Cn1ccnc1C1=NCCC1.Cn1ccnc1C1CCCN1.Cn1ccnc1C1CCCN1.Cn1ccnc1I.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C23H26N6O5.C15H15N3O6.C13H21N3O3.C9H15NO3.2C8H13N3.C8H11N3.C4H5IN2.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-24-21(32)26-15-5-6-16-14(12-15)7-8-23(16)20(31)29(22(33)34-23)13-18(30)28-10-3-4-17(28)19-25-9-11-27(19)2;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;1-13(2,3)19-12(18)15-7-5-6-10(17)11-14-8-9-16(11)4;1-9(2,3)13-8(12)10-6-4-5-7(10)11;3*1-11-6-5-10-8(11)7-3-2-4-9-7;1-7-3-2-6-4(7)5;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h5-6,9,11-12,17H,3-4,7-8,10,13H2,1-2H3,(H2,24,26,32);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);8-9H,5-7H2,1-4H3,(H,15,18);4-6H2,1-3H3;2*5-7,9H,2-4H2,1H3;5-6H,2-4H2,1H3;2-3H,1H3;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t17?,23-;15-;;;;;;;;;;;;;;;/m11.............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyZGKPRSBWQIIFGG-NGMHNCTLSA-N
MW2212.12 g/mol
LogP9.65
Rot. Bonds15

About CID 164990170

CID 164990170 (PubChem CID 164990170) has the molecular formula C99H147BF3IN24NaO20 and a molecular weight of 2212.12 g/mol.

Molecular Properties

Compound NameCID 164990170
PubChem CID164990170
Molecular FormulaC99H147BF3IN24NaO20
Molecular Weight2212.12 g/mol
Exact Mass2211.03
IUPAC Name—
SMILESC.C.C1CCOC1.CC(C)(C)OC(=O)N1CCCC1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2CCCC2c2nccn2C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.Cn1ccnc1C(=O)CCCNC(=O)OC(C)(C)C.Cn1ccnc1C1=NCCC1.Cn1ccnc1C1CCCN1.Cn1ccnc1C1CCCN1.Cn1ccnc1I.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C23H26N6O5.C15H15N3O6.C13H21N3O3.C9H15NO3.2C8H13N3.C8H11N3.C4H5IN2.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-24-21(32)26-15-5-6-16-14(12-15)7-8-23(16)20(31)29(22(33)34-23)13-18(30)28-10-3-4-17(28)19-25-9-11-27(19)2;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;1-13(2,3)19-12(18)15-7-5-6-10(17)11-14-8-9-16(11)4;1-9(2,3)13-8(12)10-6-4-5-7(10)11;3*1-11-6-5-10-8(11)7-3-2-4-9-7;1-7-3-2-6-4(7)5;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h5-6,9,11-12,17H,3-4,7-8,10,13H2,1-2H3,(H2,24,26,32);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);8-9H,5-7H2,1-4H3,(H,15,18);4-6H2,1-3H3;2*5-7,9H,2-4H2,1H3;5-6H,2-4H2,1H3;2-3H,1H3;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t17?,23-;15-;;;;;;;;;;;;;;;/m11.............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyZGKPRSBWQIIFGG-NGMHNCTLSA-N
XLogP9.65
TPSA524.97 Ų
H-Bond Donors9
H-Bond Acceptors34
Rotatable Bonds15
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002212.12
LogP ≤ 59.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1034

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 164990170?
The IUPAC name of CID 164990170 (CID 164990170) is not available.
What is the SMILES notation for CID 164990170?
The canonical SMILES for CID 164990170 is C.C.C1CCOC1.CC(C)(C)OC(=O)N1CCCC1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2CCCC2c2nccn2C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.Cn1ccnc1C(=O)CCCNC(=O)OC(C)(C)C.Cn1ccnc1C1=NCCC1.Cn1ccnc1C1CCCN1.Cn1ccnc1C1CCCN1.Cn1ccnc1I.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+].
What is the InChIKey of CID 164990170?
The InChIKey is ZGKPRSBWQIIFGG-NGMHNCTLSA-N. The full InChI is InChI=1S/C23H26N6O5.C15H15N3O6.C13H21N3O3.C9H15NO3.2C8H13N3.C8H11N3.C4H5IN2.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-24-21(32)26-15-5-6-16-14(12-15)7-8-23(16)20(31)29(22(33)34-23)13-18(30)28-10-3-4-17(28)19-25-9-11-27(19)2;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;1-13(2,3)19-12(18)15-7-5-6-10(17)11-14-8-9-16(11)4;1-9(2,3)13-8(12)10-6-4-5-7(10)11;3*1-11-6-5-10-8(11)7-3-2-4-9-7;1-7-3-2-6-4(7)5;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h5-6,9,11-12,17H,3-4,7-8,10,13H2,1-2H3,(H2,24,26,32);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);8-9H,5-7H2,1-4H3,(H,15,18);4-6H2,1-3H3;2*5-7,9H,2-4H2,1H3;5-6H,2-4H2,1H3;2-3H,1H3;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t17?,23-;15-;;;;;;;;;;;;;;;/m11.............../s1/i;;;;;;;;;;1D;;;;;;.
What are the key properties of CID 164990170?
CID 164990170 has a molecular weight of 2212.12 g/mol, XLogP of 9.65, 15 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164990170 is sourced from PubChem (CID 164990170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).