CID 165033583

C118H155BF9IN12NaO20 — CID 165033583

IUPAC—
SMILESC.C.C1CCOC1.CC1CCC(=O)N1C(=O)OC(C)(C)C.CC1CCC(c2ccc(F)cc2)=N1.CC1CCC(c2ccc(F)cc2)N1.CC1CCC(c2ccc(F)cc2)N1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(C)CCC2c2ccc(F)cc2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.Cc1cc(F)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.Fc1ccc(I)cc1.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C26H27FN4O5.C17H24FNO3.C15H15N3O6.2C11H14FN.C11H12FN.C10H17NO3.C6H4FI.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-15-3-10-21(16-4-6-18(27)7-5-16)31(15)22(32)14-30-23(33)26(36-25(30)35)12-11-17-13-19(8-9-20(17)26)29-24(34)28-2;1-11-10-13(18)7-8-14(11)15(20)9-6-12(2)19-16(21)22-17(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*1-8-2-7-11(13-8)9-3-5-10(12)6-4-9;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;7-5-1-3-6(8)4-2-5;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h4-9,13,15,21H,3,10-12,14H2,1-2H3,(H2,28,29,34);7-8,10,12H,6,9H2,1-5H3,(H,19,21);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*3-6,8,11,13H,2,7H2,1H3;3-6,8H,2,7H2,1H3;7H,5-6H2,1-4H3;1-4H;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t15?,21?,26-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyCUSICXRCZONDHV-CDLRZLDKSA-N
MW2394.30 g/mol
LogP20.73
Rot. Bonds15

About CID 165033583

CID 165033583 (PubChem CID 165033583) has the molecular formula C118H155BF9IN12NaO20 and a molecular weight of 2394.30 g/mol.

Molecular Properties

Compound NameCID 165033583
PubChem CID165033583
Molecular FormulaC118H155BF9IN12NaO20
Molecular Weight2394.30 g/mol
Exact Mass2393.04
IUPAC Name—
SMILESC.C.C1CCOC1.CC1CCC(=O)N1C(=O)OC(C)(C)C.CC1CCC(c2ccc(F)cc2)=N1.CC1CCC(c2ccc(F)cc2)N1.CC1CCC(c2ccc(F)cc2)N1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(C)CCC2c2ccc(F)cc2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.Cc1cc(F)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.Fc1ccc(I)cc1.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C26H27FN4O5.C17H24FNO3.C15H15N3O6.2C11H14FN.C11H12FN.C10H17NO3.C6H4FI.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-15-3-10-21(16-4-6-18(27)7-5-16)31(15)22(32)14-30-23(33)26(36-25(30)35)12-11-17-13-19(8-9-20(17)26)29-24(34)28-2;1-11-10-13(18)7-8-14(11)15(20)9-6-12(2)19-16(21)22-17(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*1-8-2-7-11(13-8)9-3-5-10(12)6-4-9;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;7-5-1-3-6(8)4-2-5;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h4-9,13,15,21H,3,10-12,14H2,1-2H3,(H2,28,29,34);7-8,10,12H,6,9H2,1-5H3,(H,19,21);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*3-6,8,11,13H,2,7H2,1H3;3-6,8H,2,7H2,1H3;7H,5-6H2,1-4H3;1-4H;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t15?,21?,26-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyCUSICXRCZONDHV-CDLRZLDKSA-N
XLogP20.73
TPSA418.05 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002394.30
LogP ≤ 520.73
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165033583?
The IUPAC name of CID 165033583 (CID 165033583) is not available.
What is the SMILES notation for CID 165033583?
The canonical SMILES for CID 165033583 is C.C.C1CCOC1.CC1CCC(=O)N1C(=O)OC(C)(C)C.CC1CCC(c2ccc(F)cc2)=N1.CC1CCC(c2ccc(F)cc2)N1.CC1CCC(c2ccc(F)cc2)N1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(C)CCC2c2ccc(F)cc2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.Cc1cc(F)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.Fc1ccc(I)cc1.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+].
What is the InChIKey of CID 165033583?
The InChIKey is CUSICXRCZONDHV-CDLRZLDKSA-N. The full InChI is InChI=1S/C26H27FN4O5.C17H24FNO3.C15H15N3O6.2C11H14FN.C11H12FN.C10H17NO3.C6H4FI.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-15-3-10-21(16-4-6-18(27)7-5-16)31(15)22(32)14-30-23(33)26(36-25(30)35)12-11-17-13-19(8-9-20(17)26)29-24(34)28-2;1-11-10-13(18)7-8-14(11)15(20)9-6-12(2)19-16(21)22-17(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*1-8-2-7-11(13-8)9-3-5-10(12)6-4-9;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;7-5-1-3-6(8)4-2-5;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h4-9,13,15,21H,3,10-12,14H2,1-2H3,(H2,28,29,34);7-8,10,12H,6,9H2,1-5H3,(H,19,21);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*3-6,8,11,13H,2,7H2,1H3;3-6,8H,2,7H2,1H3;7H,5-6H2,1-4H3;1-4H;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t15?,21?,26-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;.
What are the key properties of CID 165033583?
CID 165033583 has a molecular weight of 2394.30 g/mol, XLogP of 20.73, 15 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165033583 is sourced from PubChem (CID 165033583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).