CID 160612010

C70H131B6N2O24P — CID 160612010

IUPAC—
SMILESCCC(C)OC.[B][C@@H]1O[C@H](CC)C(O)[C@@H]1O.[B][C@@H]1O[C@H](CC)C(O)[C@@H]1OCC(C)C.[B][C@@H]1O[C@H](CC)C(O)[C@@H]1OCC(C)OC.[B][C@@H]1O[C@H](CC)C(O)[C@@H]1OCC(C)OC.[B][C@@H]1O[C@H](CC)C(OC(=O)CCC(=O)NC)[C@@H]1OCC(C)C.[B][C@@H]1O[C@H](CC)C(OP(C)OCC[N+]#[C-])[C@@H]1OCC(C)C
InChIInChI=1S/C15H26BNO5.C14H25BNO4P.2C10H19BO4.C10H19BO3.C6H11BO3.C5H12O/c1-5-10-13(22-12(19)7-6-11(18)17-4)14(15(16)21-10)20-8-9(2)3;1-6-11-12(20-21(5)18-8-7-16-4)13(14(15)19-11)17-9-10(2)3;2*1-4-7-8(12)9(10(11)15-7)14-5-6(2)13-3;1-4-7-8(12)9(10(11)14-7)13-5-6(2)3;1-2-3-4(8)5(9)6(7)10-3;1-4-5(2)6-3/h9-10,13-15H,5-8H2,1-4H3,(H,17,18);10-14H,6-9H2,1-3,5H3;2*6-10,12H,4-5H2,1-3H3;6-10,12H,4-5H2,1-3H3;3-6,8-9H,2H2,1H3;5H,4H2,1-3H3/t10-,13?,14+,15-;11-,12?,13+,14-,21?;2*6?,7-,8?,9+,10-;7-,8?,9+,10-;3-,4?,5+,6-;/m111111./s1
InChIKeySJNPLCWQNLIJKT-QNVLTFCUSA-N
MW1480.65 g/mol
LogP4.64
Rot. Bonds34

About CID 160612010

CID 160612010 (PubChem CID 160612010) has the molecular formula C70H131B6N2O24P and a molecular weight of 1480.65 g/mol.

Molecular Properties

Compound NameCID 160612010
PubChem CID160612010
Molecular FormulaC70H131B6N2O24P
Molecular Weight1480.65 g/mol
Exact Mass1480.94
IUPAC Name—
SMILESCCC(C)OC.[B][C@@H]1O[C@H](CC)C(O)[C@@H]1O.[B][C@@H]1O[C@H](CC)C(O)[C@@H]1OCC(C)C.[B][C@@H]1O[C@H](CC)C(O)[C@@H]1OCC(C)OC.[B][C@@H]1O[C@H](CC)C(O)[C@@H]1OCC(C)OC.[B][C@@H]1O[C@H](CC)C(OC(=O)CCC(=O)NC)[C@@H]1OCC(C)C.[B][C@@H]1O[C@H](CC)C(OP(C)OCC[N+]#[C-])[C@@H]1OCC(C)C
InChIInChI=1S/C15H26BNO5.C14H25BNO4P.2C10H19BO4.C10H19BO3.C6H11BO3.C5H12O/c1-5-10-13(22-12(19)7-6-11(18)17-4)14(15(16)21-10)20-8-9(2)3;1-6-11-12(20-21(5)18-8-7-16-4)13(14(15)19-11)17-9-10(2)3;2*1-4-7-8(12)9(10(11)15-7)14-5-6(2)13-3;1-4-7-8(12)9(10(11)14-7)13-5-6(2)3;1-2-3-4(8)5(9)6(7)10-3;1-4-5(2)6-3/h9-10,13-15H,5-8H2,1-4H3,(H,17,18);10-14H,6-9H2,1-3,5H3;2*6-10,12H,4-5H2,1-3H3;6-10,12H,4-5H2,1-3H3;3-6,8-9H,2H2,1H3;5H,4H2,1-3H3/t10-,13?,14+,15-;11-,12?,13+,14-,21?;2*6?,7-,8?,9+,10-;7-,8?,9+,10-;3-,4?,5+,6-;/m111111./s1
InChIKeySJNPLCWQNLIJKT-QNVLTFCUSA-N
XLogP4.64
TPSA308.59 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001480.65
LogP ≤ 54.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160612010?
The IUPAC name of CID 160612010 (CID 160612010) is not available.
What is the SMILES notation for CID 160612010?
The canonical SMILES for CID 160612010 is CCC(C)OC.[B][C@@H]1O[C@H](CC)C(O)[C@@H]1O.[B][C@@H]1O[C@H](CC)C(O)[C@@H]1OCC(C)C.[B][C@@H]1O[C@H](CC)C(O)[C@@H]1OCC(C)OC.[B][C@@H]1O[C@H](CC)C(O)[C@@H]1OCC(C)OC.[B][C@@H]1O[C@H](CC)C(OC(=O)CCC(=O)NC)[C@@H]1OCC(C)C.[B][C@@H]1O[C@H](CC)C(OP(C)OCC[N+]#[C-])[C@@H]1OCC(C)C.
What is the InChIKey of CID 160612010?
The InChIKey is SJNPLCWQNLIJKT-QNVLTFCUSA-N. The full InChI is InChI=1S/C15H26BNO5.C14H25BNO4P.2C10H19BO4.C10H19BO3.C6H11BO3.C5H12O/c1-5-10-13(22-12(19)7-6-11(18)17-4)14(15(16)21-10)20-8-9(2)3;1-6-11-12(20-21(5)18-8-7-16-4)13(14(15)19-11)17-9-10(2)3;2*1-4-7-8(12)9(10(11)15-7)14-5-6(2)13-3;1-4-7-8(12)9(10(11)14-7)13-5-6(2)3;1-2-3-4(8)5(9)6(7)10-3;1-4-5(2)6-3/h9-10,13-15H,5-8H2,1-4H3,(H,17,18);10-14H,6-9H2,1-3,5H3;2*6-10,12H,4-5H2,1-3H3;6-10,12H,4-5H2,1-3H3;3-6,8-9H,2H2,1H3;5H,4H2,1-3H3/t10-,13?,14+,15-;11-,12?,13+,14-,21?;2*6?,7-,8?,9+,10-;7-,8?,9+,10-;3-,4?,5+,6-;/m111111./s1.
What are the key properties of CID 160612010?
CID 160612010 has a molecular weight of 1480.65 g/mol, XLogP of 4.64, 34 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160612010 is sourced from PubChem (CID 160612010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).