CID 165008467

C129H177BBrF9N12NaO20 — CID 165008467

IUPAC—
SMILESC.C.C1CCOC1.CC1CCC(=O)N1C(=O)OC(C)(C)C.CCc1cc(F)ccc1Br.CCc1cc(F)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.CCc1cc(F)ccc1C1=NC(C)CC1.CCc1cc(F)ccc1C1CCC(C)N1.CCc1cc(F)ccc1C1CCC(C)N1.CCc1cc(F)ccc1C1CCC(C)N1C(=O)CN1C(=O)O[C@@]2(CCc3cc(NC(=O)NC)ccc32)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C28H31FN4O5.C18H26FNO3.C15H15N3O6.2C13H18FN.C13H16FN.C10H17NO3.C8H8BrF.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-4-17-13-19(29)6-8-21(17)23-10-5-16(2)33(23)24(34)15-32-25(35)28(38-27(32)37)12-11-18-14-20(7-9-22(18)28)31-26(36)30-3;1-6-13-11-14(19)8-9-15(13)16(21)10-7-12(2)20-17(22)23-18(3,4)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*1-3-10-8-11(14)5-6-12(10)13-7-4-9(2)15-13;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;1-2-6-5-7(10)3-4-8(6)9;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h6-9,13-14,16,23H,4-5,10-12,15H2,1-3H3,(H2,30,31,36);8-9,11-12H,6-7,10H2,1-5H3,(H,20,22);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*5-6,8-9,13,15H,3-4,7H2,1-2H3;5-6,8-9H,3-4,7H2,1-2H3;7H,5-6H2,1-4H3;3-5H,2H2,1H3;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t16?,23?,28-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyUSIBWTUACCBNGN-SJIITZLBSA-N
MW2501.59 g/mol
LogP23.95
Rot. Bonds21

About CID 165008467

CID 165008467 (PubChem CID 165008467) has the molecular formula C129H177BBrF9N12NaO20 and a molecular weight of 2501.59 g/mol.

Molecular Properties

Compound NameCID 165008467
PubChem CID165008467
Molecular FormulaC129H177BBrF9N12NaO20
Molecular Weight2501.59 g/mol
Exact Mass2499.23
IUPAC Name—
SMILESC.C.C1CCOC1.CC1CCC(=O)N1C(=O)OC(C)(C)C.CCc1cc(F)ccc1Br.CCc1cc(F)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.CCc1cc(F)ccc1C1=NC(C)CC1.CCc1cc(F)ccc1C1CCC(C)N1.CCc1cc(F)ccc1C1CCC(C)N1.CCc1cc(F)ccc1C1CCC(C)N1C(=O)CN1C(=O)O[C@@]2(CCc3cc(NC(=O)NC)ccc32)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C28H31FN4O5.C18H26FNO3.C15H15N3O6.2C13H18FN.C13H16FN.C10H17NO3.C8H8BrF.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-4-17-13-19(29)6-8-21(17)23-10-5-16(2)33(23)24(34)15-32-25(35)28(38-27(32)37)12-11-18-14-20(7-9-22(18)28)31-26(36)30-3;1-6-13-11-14(19)8-9-15(13)16(21)10-7-12(2)20-17(22)23-18(3,4)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*1-3-10-8-11(14)5-6-12(10)13-7-4-9(2)15-13;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;1-2-6-5-7(10)3-4-8(6)9;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h6-9,13-14,16,23H,4-5,10-12,15H2,1-3H3,(H2,30,31,36);8-9,11-12H,6-7,10H2,1-5H3,(H,20,22);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*5-6,8-9,13,15H,3-4,7H2,1-2H3;5-6,8-9H,3-4,7H2,1-2H3;7H,5-6H2,1-4H3;3-5H,2H2,1H3;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t16?,23?,28-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyUSIBWTUACCBNGN-SJIITZLBSA-N
XLogP23.95
TPSA418.05 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002501.59
LogP ≤ 523.95
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': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165008467?
The IUPAC name of CID 165008467 (CID 165008467) is not available.
What is the SMILES notation for CID 165008467?
The canonical SMILES for CID 165008467 is C.C.C1CCOC1.CC1CCC(=O)N1C(=O)OC(C)(C)C.CCc1cc(F)ccc1Br.CCc1cc(F)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.CCc1cc(F)ccc1C1=NC(C)CC1.CCc1cc(F)ccc1C1CCC(C)N1.CCc1cc(F)ccc1C1CCC(C)N1.CCc1cc(F)ccc1C1CCC(C)N1C(=O)CN1C(=O)O[C@@]2(CCc3cc(NC(=O)NC)ccc32)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+].
What is the InChIKey of CID 165008467?
The InChIKey is USIBWTUACCBNGN-SJIITZLBSA-N. The full InChI is InChI=1S/C28H31FN4O5.C18H26FNO3.C15H15N3O6.2C13H18FN.C13H16FN.C10H17NO3.C8H8BrF.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-4-17-13-19(29)6-8-21(17)23-10-5-16(2)33(23)24(34)15-32-25(35)28(38-27(32)37)12-11-18-14-20(7-9-22(18)28)31-26(36)30-3;1-6-13-11-14(19)8-9-15(13)16(21)10-7-12(2)20-17(22)23-18(3,4)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*1-3-10-8-11(14)5-6-12(10)13-7-4-9(2)15-13;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;1-2-6-5-7(10)3-4-8(6)9;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h6-9,13-14,16,23H,4-5,10-12,15H2,1-3H3,(H2,30,31,36);8-9,11-12H,6-7,10H2,1-5H3,(H,20,22);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*5-6,8-9,13,15H,3-4,7H2,1-2H3;5-6,8-9H,3-4,7H2,1-2H3;7H,5-6H2,1-4H3;3-5H,2H2,1H3;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t16?,23?,28-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;.
What are the key properties of CID 165008467?
CID 165008467 has a molecular weight of 2501.59 g/mol, XLogP of 23.95, 21 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165008467 is sourced from PubChem (CID 165008467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).