CID 164986482

C117H153BF9IN12NaO20 — CID 164986482

IUPAC—
SMILESC.C.C1CCOC1.CC(C)(C)OC(=O)N1CCCC1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.Cc1cc(F)ccc1C(=O)CCCNC(=O)OC(C)(C)C.Cc1cc(F)ccc1C1=NCCC1.Cc1cc(F)ccc1C1CCCN1.Cc1cc(F)ccc1C1CCCN1.Cc1cc(F)ccc1I.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C26H27FN4O5.C16H22FNO3.C15H15N3O6.2C11H14FN.C11H12FN.C9H15NO3.C7H6FI.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-15-12-17(27)5-7-19(15)21-4-3-11-30(21)22(32)14-31-23(33)26(36-25(31)35)10-9-16-13-18(6-8-20(16)26)29-24(34)28-2;1-11-10-12(17)7-8-13(11)14(19)6-5-9-18-15(20)21-16(2,3)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*1-8-7-9(12)4-5-10(8)11-3-2-6-13-11;1-9(2,3)13-8(12)10-6-4-5-7(10)11;1-5-4-6(8)2-3-7(5)9;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h5-8,12-13,21H,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*4-5,7,11,13H,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/t21?,26-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyAVYWULZNSHHYIE-JGVVGUDSSA-N
MW2380.27 g/mol
LogP19.94
Rot. Bonds15

About CID 164986482

CID 164986482 (PubChem CID 164986482) has the molecular formula C117H153BF9IN12NaO20 and a molecular weight of 2380.27 g/mol.

Molecular Properties

Compound NameCID 164986482
PubChem CID164986482
Molecular FormulaC117H153BF9IN12NaO20
Molecular Weight2380.27 g/mol
Exact Mass2379.03
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)cc2C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.Cc1cc(F)ccc1C(=O)CCCNC(=O)OC(C)(C)C.Cc1cc(F)ccc1C1=NCCC1.Cc1cc(F)ccc1C1CCCN1.Cc1cc(F)ccc1C1CCCN1.Cc1cc(F)ccc1I.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C26H27FN4O5.C16H22FNO3.C15H15N3O6.2C11H14FN.C11H12FN.C9H15NO3.C7H6FI.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-15-12-17(27)5-7-19(15)21-4-3-11-30(21)22(32)14-31-23(33)26(36-25(31)35)10-9-16-13-18(6-8-20(16)26)29-24(34)28-2;1-11-10-12(17)7-8-13(11)14(19)6-5-9-18-15(20)21-16(2,3)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*1-8-7-9(12)4-5-10(8)11-3-2-6-13-11;1-9(2,3)13-8(12)10-6-4-5-7(10)11;1-5-4-6(8)2-3-7(5)9;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h5-8,12-13,21H,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*4-5,7,11,13H,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/t21?,26-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyAVYWULZNSHHYIE-JGVVGUDSSA-N
XLogP19.94
TPSA418.05 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002380.27
LogP ≤ 519.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

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 164986482?
The IUPAC name of CID 164986482 (CID 164986482) is not available.
What is the SMILES notation for CID 164986482?
The canonical SMILES for CID 164986482 is C.C.C1CCOC1.CC(C)(C)OC(=O)N1CCCC1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.Cc1cc(F)ccc1C(=O)CCCNC(=O)OC(C)(C)C.Cc1cc(F)ccc1C1=NCCC1.Cc1cc(F)ccc1C1CCCN1.Cc1cc(F)ccc1C1CCCN1.Cc1cc(F)ccc1I.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+].
What is the InChIKey of CID 164986482?
The InChIKey is AVYWULZNSHHYIE-JGVVGUDSSA-N. The full InChI is InChI=1S/C26H27FN4O5.C16H22FNO3.C15H15N3O6.2C11H14FN.C11H12FN.C9H15NO3.C7H6FI.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-15-12-17(27)5-7-19(15)21-4-3-11-30(21)22(32)14-31-23(33)26(36-25(31)35)10-9-16-13-18(6-8-20(16)26)29-24(34)28-2;1-11-10-12(17)7-8-13(11)14(19)6-5-9-18-15(20)21-16(2,3)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*1-8-7-9(12)4-5-10(8)11-3-2-6-13-11;1-9(2,3)13-8(12)10-6-4-5-7(10)11;1-5-4-6(8)2-3-7(5)9;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h5-8,12-13,21H,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*4-5,7,11,13H,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/t21?,26-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;.
What are the key properties of CID 164986482?
CID 164986482 has a molecular weight of 2380.27 g/mol, XLogP of 19.94, 15 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164986482 is sourced from PubChem (CID 164986482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).