CID 158728876

C219H415B10N3O39 — CID 158728876

IUPAC—
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=C(C)C(C)(C)/C(C)=C(/C)C(C)(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1.C=C1OC(CC)=C(Cc2ccccc2)O1.CC(=O)OC(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1.CC(=O)OCc1oc(=O)oc1Cc1ccccc1.CC(C)CC(=O)Cc1ccccc1.CCN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)OC(C)(C)C(C)=O.[B]C(C)(C)C(=O)OC(C)OC(C)=O.[B]CC.[B]CC.[B]CC.[B]CC.[B]CC.[B]CCC(=O)C(C)(C)C(=O)OC(C)OC(C)=O.[B]CCC(=O)CC(C)C.[B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)OC(C)(C)/C(C)=C(/C)C(C)(C)C(=C)C.[B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(=C)C
InChIInChI=1S/C27H40BNO4.C25H42BNO4.C25H36O3.C18H31NO5.C16H20O5.C13H12O5.C13H14O2.C12H16O.C11H17BO5.C8H13BO4.C7H13BO.5C2H5B.34CH4/c1-18(2)25(5,6)19-14-12-13-15-20(19)27(9,10)33-23(32)26(7,8)21(30)16-24(3,4)22(31)29(11)17-28;1-16(2)23(7,8)17(3)18(4)25(11,12)31-21(30)24(9,10)19(28)14-22(5,6)20(29)27(13)15-26;1-17(2)23(5,6)18(3)19(4)25(9,10)28-22(27)24(7,8)21(26)16-20-14-12-11-13-15-20;1-10-19(9)14(22)16(3,4)11-13(21)17(5,6)15(23)24-18(7,8)12(2)20;1-11(17)20-12(2)21-15(19)16(3,4)14(18)10-13-8-6-5-7-9-13;1-9(14)16-8-12-11(17-13(15)18-12)7-10-5-3-2-4-6-10;1-3-12-13(15-10(2)14-12)9-11-7-5-4-6-8-11;1-10(2)8-12(13)9-11-6-4-3-5-7-11;1-7(13)16-8(2)17-10(15)11(3,4)9(14)5-6-12;1-5(10)12-6(2)13-7(11)8(3,4)9;1-6(2)5-7(9)3-4-8;5*1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h12-15H,1,16-17H2,2-11H3;1,14-15H2,2-13H3;11-15H,1,16H2,2-10H3;10-11H2,1-9H3;5-9,12H,10H2,1-4H3;2-6H,7-8H2,1H3;4-8H,2-3,9H2,1H3;3-7,10H,8-9H2,1-2H3;8H,5-6H2,1-4H3;6H,1-4H3;6H,3-5H2,1-2H3;5*2H2,1H3;34*1H4/b;18-17-;19-18-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyOUPJRWVJVKBCBL-NFRIRMCRSA-N
MW3822.83 g/mol
LogP56.59
Rot. Bonds66

About CID 158728876

CID 158728876 (PubChem CID 158728876) has the molecular formula C219H415B10N3O39 and a molecular weight of 3822.83 g/mol.

Molecular Properties

Compound NameCID 158728876
PubChem CID158728876
Molecular FormulaC219H415B10N3O39
Molecular Weight3822.83 g/mol
Exact Mass3822.15
IUPAC Name—
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=C(C)C(C)(C)/C(C)=C(/C)C(C)(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1.C=C1OC(CC)=C(Cc2ccccc2)O1.CC(=O)OC(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1.CC(=O)OCc1oc(=O)oc1Cc1ccccc1.CC(C)CC(=O)Cc1ccccc1.CCN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)OC(C)(C)C(C)=O.[B]C(C)(C)C(=O)OC(C)OC(C)=O.[B]CC.[B]CC.[B]CC.[B]CC.[B]CC.[B]CCC(=O)C(C)(C)C(=O)OC(C)OC(C)=O.[B]CCC(=O)CC(C)C.[B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)OC(C)(C)/C(C)=C(/C)C(C)(C)C(=C)C.[B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(=C)C
InChIInChI=1S/C27H40BNO4.C25H42BNO4.C25H36O3.C18H31NO5.C16H20O5.C13H12O5.C13H14O2.C12H16O.C11H17BO5.C8H13BO4.C7H13BO.5C2H5B.34CH4/c1-18(2)25(5,6)19-14-12-13-15-20(19)27(9,10)33-23(32)26(7,8)21(30)16-24(3,4)22(31)29(11)17-28;1-16(2)23(7,8)17(3)18(4)25(11,12)31-21(30)24(9,10)19(28)14-22(5,6)20(29)27(13)15-26;1-17(2)23(5,6)18(3)19(4)25(9,10)28-22(27)24(7,8)21(26)16-20-14-12-11-13-15-20;1-10-19(9)14(22)16(3,4)11-13(21)17(5,6)15(23)24-18(7,8)12(2)20;1-11(17)20-12(2)21-15(19)16(3,4)14(18)10-13-8-6-5-7-9-13;1-9(14)16-8-12-11(17-13(15)18-12)7-10-5-3-2-4-6-10;1-3-12-13(15-10(2)14-12)9-11-7-5-4-6-8-11;1-10(2)8-12(13)9-11-6-4-3-5-7-11;1-7(13)16-8(2)17-10(15)11(3,4)9(14)5-6-12;1-5(10)12-6(2)13-7(11)8(3,4)9;1-6(2)5-7(9)3-4-8;5*1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h12-15H,1,16-17H2,2-11H3;1,14-15H2,2-13H3;11-15H,1,16H2,2-10H3;10-11H2,1-9H3;5-9,12H,10H2,1-4H3;2-6H,7-8H2,1H3;4-8H,2-3,9H2,1H3;3-7,10H,8-9H2,1-2H3;8H,5-6H2,1-4H3;6H,1-4H3;6H,3-5H2,1-2H3;5*2H2,1H3;34*1H4/b;18-17-;19-18-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyOUPJRWVJVKBCBL-NFRIRMCRSA-N
XLogP56.59
TPSA565.67 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds66
Heavy Atoms271
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003822.83
LogP ≤ 556.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

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Frequently Asked Questions

What is the IUPAC name of CID 158728876?
The IUPAC name of CID 158728876 (CID 158728876) is not available.
What is the SMILES notation for CID 158728876?
The canonical SMILES for CID 158728876 is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=C(C)C(C)(C)/C(C)=C(/C)C(C)(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1.C=C1OC(CC)=C(Cc2ccccc2)O1.CC(=O)OC(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1.CC(=O)OCc1oc(=O)oc1Cc1ccccc1.CC(C)CC(=O)Cc1ccccc1.CCN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)OC(C)(C)C(C)=O.[B]C(C)(C)C(=O)OC(C)OC(C)=O.[B]CC.[B]CC.[B]CC.[B]CC.[B]CC.[B]CCC(=O)C(C)(C)C(=O)OC(C)OC(C)=O.[B]CCC(=O)CC(C)C.[B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)OC(C)(C)/C(C)=C(/C)C(C)(C)C(=C)C.[B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(=C)C.
What is the InChIKey of CID 158728876?
The InChIKey is OUPJRWVJVKBCBL-NFRIRMCRSA-N. The full InChI is InChI=1S/C27H40BNO4.C25H42BNO4.C25H36O3.C18H31NO5.C16H20O5.C13H12O5.C13H14O2.C12H16O.C11H17BO5.C8H13BO4.C7H13BO.5C2H5B.34CH4/c1-18(2)25(5,6)19-14-12-13-15-20(19)27(9,10)33-23(32)26(7,8)21(30)16-24(3,4)22(31)29(11)17-28;1-16(2)23(7,8)17(3)18(4)25(11,12)31-21(30)24(9,10)19(28)14-22(5,6)20(29)27(13)15-26;1-17(2)23(5,6)18(3)19(4)25(9,10)28-22(27)24(7,8)21(26)16-20-14-12-11-13-15-20;1-10-19(9)14(22)16(3,4)11-13(21)17(5,6)15(23)24-18(7,8)12(2)20;1-11(17)20-12(2)21-15(19)16(3,4)14(18)10-13-8-6-5-7-9-13;1-9(14)16-8-12-11(17-13(15)18-12)7-10-5-3-2-4-6-10;1-3-12-13(15-10(2)14-12)9-11-7-5-4-6-8-11;1-10(2)8-12(13)9-11-6-4-3-5-7-11;1-7(13)16-8(2)17-10(15)11(3,4)9(14)5-6-12;1-5(10)12-6(2)13-7(11)8(3,4)9;1-6(2)5-7(9)3-4-8;5*1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h12-15H,1,16-17H2,2-11H3;1,14-15H2,2-13H3;11-15H,1,16H2,2-10H3;10-11H2,1-9H3;5-9,12H,10H2,1-4H3;2-6H,7-8H2,1H3;4-8H,2-3,9H2,1H3;3-7,10H,8-9H2,1-2H3;8H,5-6H2,1-4H3;6H,1-4H3;6H,3-5H2,1-2H3;5*2H2,1H3;34*1H4/b;18-17-;19-18-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 158728876?
CID 158728876 has a molecular weight of 3822.83 g/mol, XLogP of 56.59, 66 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158728876 is sourced from PubChem (CID 158728876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).