CID 158076593

C123H202B11NO34 — CID 158076593

IUPAC—
SMILESC.C.C.C.C.C.COC(=O)C(C)(C)C(=O)Cc1ccccc1.COC(=O)C(C)(C)c1ccccc1.COC(=O)Cc1ccccc1.[B]C(C)(C)C(=O)OC.[B]C(C)(C)C(=O)OC(C)(C)C(C)=O.[B]CC.[B]CC.[B]CC.[B]CC(=O)CCC(=O)OC.[B]CCC(=O)C(C)(C)C(=O)OC.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)C(=O)OC.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(=O)OC.[B]CCC(=O)OC.[B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)OC
InChIInChI=1S/C21H29BO5.C13H22BNO4.C13H16O3.C12H19BO5.C11H14O2.C9H15BO3.C9H10O2.C8H13BO3.C6H9BO3.C5H9BO2.C4H7BO2.3C2H5B.6CH4/c1-19(2,17(24)26-7)14-10-8-9-11-15(14)21(5,6)27-18(25)20(3,4)16(23)12-13-22;1-12(2,10(17)15(5)8-14)7-9(16)13(3,4)11(18)19-6;1-13(2,12(15)16-3)11(14)9-10-7-5-4-6-8-10;1-11(2,8(14)6-7-13)9(15)18-12(3,4)10(16)17-5;1-11(2,10(12)13-3)9-7-5-4-6-8-9;1-6(11)9(4,5)13-7(12)8(2,3)10;1-11-9(10)7-8-5-3-2-4-6-8;1-8(2,7(11)12-3)6(10)4-5-9;1-10-6(9)3-2-5(8)4-7;1-5(2,6)4(7)8-3;1-7-4(6)2-3-5;3*1-2-3;;;;;;/h8-11H,12-13H2,1-7H3;7-8H2,1-6H3;4-8H,9H2,1-3H3;6-7H2,1-5H3;4-8H,1-3H3;1-5H3;2-6H,7H2,1H3;4-5H2,1-3H3;2-4H2,1H3;1-3H3;2-3H2,1H3;3*2H2,1H3;6*1H4
InChIKeyBWUFBZHETKDHIK-UHFFFAOYSA-N
MW2357.87 g/mol
LogP19.18
Rot. Bonds42

About CID 158076593

CID 158076593 (PubChem CID 158076593) has the molecular formula C123H202B11NO34 and a molecular weight of 2357.87 g/mol.

Molecular Properties

Compound NameCID 158076593
PubChem CID158076593
Molecular FormulaC123H202B11NO34
Molecular Weight2357.87 g/mol
Exact Mass2358.51
IUPAC Name—
SMILESC.C.C.C.C.C.COC(=O)C(C)(C)C(=O)Cc1ccccc1.COC(=O)C(C)(C)c1ccccc1.COC(=O)Cc1ccccc1.[B]C(C)(C)C(=O)OC.[B]C(C)(C)C(=O)OC(C)(C)C(C)=O.[B]CC.[B]CC.[B]CC.[B]CC(=O)CCC(=O)OC.[B]CCC(=O)C(C)(C)C(=O)OC.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)C(=O)OC.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(=O)OC.[B]CCC(=O)OC.[B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)OC
InChIInChI=1S/C21H29BO5.C13H22BNO4.C13H16O3.C12H19BO5.C11H14O2.C9H15BO3.C9H10O2.C8H13BO3.C6H9BO3.C5H9BO2.C4H7BO2.3C2H5B.6CH4/c1-19(2,17(24)26-7)14-10-8-9-11-15(14)21(5,6)27-18(25)20(3,4)16(23)12-13-22;1-12(2,10(17)15(5)8-14)7-9(16)13(3,4)11(18)19-6;1-13(2,12(15)16-3)11(14)9-10-7-5-4-6-8-10;1-11(2,8(14)6-7-13)9(15)18-12(3,4)10(16)17-5;1-11(2,10(12)13-3)9-7-5-4-6-8-9;1-6(11)9(4,5)13-7(12)8(2,3)10;1-11-9(10)7-8-5-3-2-4-6-8;1-8(2,7(11)12-3)6(10)4-5-9;1-10-6(9)3-2-5(8)4-7;1-5(2,6)4(7)8-3;1-7-4(6)2-3-5;3*1-2-3;;;;;;/h8-11H,12-13H2,1-7H3;7-8H2,1-6H3;4-8H,9H2,1-3H3;6-7H2,1-5H3;4-8H,1-3H3;1-5H3;2-6H,7H2,1H3;4-5H2,1-3H3;2-4H2,1H3;1-3H3;2-3H2,1H3;3*2H2,1H3;6*1H4
InChIKeyBWUFBZHETKDHIK-UHFFFAOYSA-N
XLogP19.18
TPSA481.70 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds42
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002357.87
LogP ≤ 519.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158076593?
The IUPAC name of CID 158076593 (CID 158076593) is not available.
What is the SMILES notation for CID 158076593?
The canonical SMILES for CID 158076593 is C.C.C.C.C.C.COC(=O)C(C)(C)C(=O)Cc1ccccc1.COC(=O)C(C)(C)c1ccccc1.COC(=O)Cc1ccccc1.[B]C(C)(C)C(=O)OC.[B]C(C)(C)C(=O)OC(C)(C)C(C)=O.[B]CC.[B]CC.[B]CC.[B]CC(=O)CCC(=O)OC.[B]CCC(=O)C(C)(C)C(=O)OC.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)C(=O)OC.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(=O)OC.[B]CCC(=O)OC.[B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)OC.
What is the InChIKey of CID 158076593?
The InChIKey is BWUFBZHETKDHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BO5.C13H22BNO4.C13H16O3.C12H19BO5.C11H14O2.C9H15BO3.C9H10O2.C8H13BO3.C6H9BO3.C5H9BO2.C4H7BO2.3C2H5B.6CH4/c1-19(2,17(24)26-7)14-10-8-9-11-15(14)21(5,6)27-18(25)20(3,4)16(23)12-13-22;1-12(2,10(17)15(5)8-14)7-9(16)13(3,4)11(18)19-6;1-13(2,12(15)16-3)11(14)9-10-7-5-4-6-8-10;1-11(2,8(14)6-7-13)9(15)18-12(3,4)10(16)17-5;1-11(2,10(12)13-3)9-7-5-4-6-8-9;1-6(11)9(4,5)13-7(12)8(2,3)10;1-11-9(10)7-8-5-3-2-4-6-8;1-8(2,7(11)12-3)6(10)4-5-9;1-10-6(9)3-2-5(8)4-7;1-5(2,6)4(7)8-3;1-7-4(6)2-3-5;3*1-2-3;;;;;;/h8-11H,12-13H2,1-7H3;7-8H2,1-6H3;4-8H,9H2,1-3H3;6-7H2,1-5H3;4-8H,1-3H3;1-5H3;2-6H,7H2,1H3;4-5H2,1-3H3;2-4H2,1H3;1-3H3;2-3H2,1H3;3*2H2,1H3;6*1H4.
What are the key properties of CID 158076593?
CID 158076593 has a molecular weight of 2357.87 g/mol, XLogP of 19.18, 42 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158076593 is sourced from PubChem (CID 158076593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).