CID 158642971

About CID 158642971

CID 158642971 (PubChem CID 158642971) has the molecular formula C155H236B13NO32 and a molecular weight of 2766.12 g/mol.

Molecular Properties

Compound Name	CID 158642971
PubChem CID	158642971
Molecular Formula	C155H236B13NO32
Molecular Weight	2766.12 g/mol
Exact Mass	2766.81
IUPAC Name	—
SMILES	CC(=O)C(C)(C)C(=O)Cc1ccccc1.CC(=O)C(C)(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1.CC(=O)C(C)(C)c1ccccc1.CC(=O)Cc1ccccc1.[B]C(C)(C)C(=O)OC(C)(C)C(C)=O.[B]C(C)(C)C(C)=O.[B]CC.[B]CC.[B]CC.[B]CC.[B]CC(=O)CCC(C)=O.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)/C(C)=C(/C)C(C)(C)C(C)=O.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)C(C)=O.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(C)=O.[B]CCC(=O)C(C)(C)C(C)=O.[B]CCC(C)=O.[B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(C)=O
InChI	InChI=1S/C21H29BO4.C19H31BO4.C17H22O4.C13H22BNO3.C13H16O2.C12H19BO4.C11H14O.C9H15BO3.C9H10O.C8H13BO2.C6H9BO2.C5H9BO.C4H7BO.4C2H5B/c1-14(23)19(2,3)15-10-8-9-11-16(15)21(6,7)26-18(25)20(4,5)17(24)12-13-22;1-12(17(4,5)14(3)21)13(2)19(8,9)24-16(23)18(6,7)15(22)10-11-20;1-12(18)17(4,5)21-15(20)16(2,3)14(19)11-13-9-7-6-8-10-13;1-9(16)13(4,5)10(17)7-12(2,3)11(18)15(6)8-14;1-10(14)13(2,3)12(15)9-11-7-5-4-6-8-11;1-8(14)12(4,5)17-10(16)11(2,3)9(15)6-7-13;1-9(12)11(2,3)10-7-5-4-6-8-10;1-6(11)9(4,5)13-7(12)8(2,3)10;1-8(10)7-9-5-3-2-4-6-9;1-6(10)8(2,3)7(11)4-5-9;1-5(8)2-3-6(9)4-7;1-4(7)5(2,3)6;1-4(6)2-3-5;41-2-3/h8-11H,12-13H2,1-7H3;10-11H2,1-9H3;6-10H,11H2,1-5H3;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;42H2,1H3/b;13-12-;;;;;;;;;;;;;;;
InChIKey	MAEAIRRGUXADMT-SSXKDPBBSA-N
XLogP	26.69
TPSA	510.28 Å²
H-Bond Donors
H-Bond Acceptors	32
Rotatable Bonds	56
Heavy Atoms	201
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2766.12
LogP ≤ 5	26.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158642971?

The IUPAC name of CID 158642971 (CID 158642971) is not available.

What is the SMILES notation for CID 158642971?

The canonical SMILES for CID 158642971 is CC(=O)C(C)(C)C(=O)Cc1ccccc1.CC(=O)C(C)(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1.CC(=O)C(C)(C)c1ccccc1.CC(=O)Cc1ccccc1.[B]C(C)(C)C(=O)OC(C)(C)C(C)=O.[B]C(C)(C)C(C)=O.[B]CC.[B]CC.[B]CC.[B]CC.[B]CC(=O)CCC(C)=O.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)/C(C)=C(/C)C(C)(C)C(C)=O.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)C(C)=O.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(C)=O.[B]CCC(=O)C(C)(C)C(C)=O.[B]CCC(C)=O.[B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(C)=O.

What is the InChIKey of CID 158642971?

The InChIKey is MAEAIRRGUXADMT-SSXKDPBBSA-N. The full InChI is InChI=1S/C21H29BO4.C19H31BO4.C17H22O4.C13H22BNO3.C13H16O2.C12H19BO4.C11H14O.C9H15BO3.C9H10O.C8H13BO2.C6H9BO2.C5H9BO.C4H7BO.4C2H5B/c1-14(23)19(2,3)15-10-8-9-11-16(15)21(6,7)26-18(25)20(4,5)17(24)12-13-22;1-12(17(4,5)14(3)21)13(2)19(8,9)24-16(23)18(6,7)15(22)10-11-20;1-12(18)17(4,5)21-15(20)16(2,3)14(19)11-13-9-7-6-8-10-13;1-9(16)13(4,5)10(17)7-12(2,3)11(18)15(6)8-14;1-10(14)13(2,3)12(15)9-11-7-5-4-6-8-11;1-8(14)12(4,5)17-10(16)11(2,3)9(15)6-7-13;1-9(12)11(2,3)10-7-5-4-6-8-10;1-6(11)9(4,5)13-7(12)8(2,3)10;1-8(10)7-9-5-3-2-4-6-9;1-6(10)8(2,3)7(11)4-5-9;1-5(8)2-3-6(9)4-7;1-4(7)5(2,3)6;1-4(6)2-3-5;4*1-2-3/h8-11H,12-13H2,1-7H3;10-11H2,1-9H3;6-10H,11H2,1-5H3;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;4*2H2,1H3/b;13-12-;;;;;;;;;;;;;;;.

What are the key properties of CID 158642971?

CID 158642971 has a molecular weight of 2766.12 g/mol, XLogP of 26.69, 56 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158642971 is sourced from PubChem (CID 158642971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).