CID 161031142

C43H73BNO17P+ — CID 161031142

IUPAC—
SMILESCCCCCCCOCOC.CO[C@@H](CCC(=O)O)C(C)=O.CO[C@@H](CCC(=O)OCCCCCC[NH3+])C(C)=O.C[B]P=O.O=C(CC[C@@H]1OC(=O)OC1=O)OCc1ccccc1
InChIInChI=1S/C13H25NO4.C13H12O6.C9H20O2.C7H12O4.CH3BOP/c1-11(15)12(17-2)7-8-13(16)18-10-6-4-3-5-9-14;14-11(17-8-9-4-2-1-3-5-9)7-6-10-12(15)19-13(16)18-10;1-3-4-5-6-7-8-11-9-10-2;1-5(8)6(11-2)3-4-7(9)10;1-2-4-3/h12H,3-10,14H2,1-2H3;1-5,10H,6-8H2;3-9H2,1-2H3;6H,3-4H2,1-2H3,(H,9,10);1H3/p+1/t12-;10-;;6-;/m00.0./s1
InChIKeyBBGUVZGLUVLCIX-AYRGEXNUSA-O
MW917.83 g/mol
LogP6.27
Rot. Bonds30

About CID 161031142

CID 161031142 (PubChem CID 161031142) has the molecular formula C43H73BNO17P+ and a molecular weight of 917.83 g/mol.

Molecular Properties

Compound NameCID 161031142
PubChem CID161031142
Molecular FormulaC43H73BNO17P+
Molecular Weight917.83 g/mol
Exact Mass917.47
IUPAC Name—
SMILESCCCCCCCOCOC.CO[C@@H](CCC(=O)O)C(C)=O.CO[C@@H](CCC(=O)OCCCCCC[NH3+])C(C)=O.C[B]P=O.O=C(CC[C@@H]1OC(=O)OC1=O)OCc1ccccc1
InChIInChI=1S/C13H25NO4.C13H12O6.C9H20O2.C7H12O4.CH3BOP/c1-11(15)12(17-2)7-8-13(16)18-10-6-4-3-5-9-14;14-11(17-8-9-4-2-1-3-5-9)7-6-10-12(15)19-13(16)18-10;1-3-4-5-6-7-8-11-9-10-2;1-5(8)6(11-2)3-4-7(9)10;1-2-4-3/h12H,3-10,14H2,1-2H3;1-5,10H,6-8H2;3-9H2,1-2H3;6H,3-4H2,1-2H3,(H,9,10);1H3/p+1/t12-;10-;;6-;/m00.0./s1
InChIKeyBBGUVZGLUVLCIX-AYRGEXNUSA-O
XLogP6.27
TPSA258.27 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.83
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

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nonanoic acid;3-phenylmethoxypropyl octanoate
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benzyl heptadecanoate
CID 522569
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CID 118165534
1-O-benzyl 11-O-butyl 2-octylundecanedioate
CID 90379164
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
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benzyl 4-propan-2-yloctadecanoate
CID 174779566

Frequently Asked Questions

What is the IUPAC name of CID 161031142?
The IUPAC name of CID 161031142 (CID 161031142) is not available.
What is the SMILES notation for CID 161031142?
The canonical SMILES for CID 161031142 is CCCCCCCOCOC.CO[C@@H](CCC(=O)O)C(C)=O.CO[C@@H](CCC(=O)OCCCCCC[NH3+])C(C)=O.C[B]P=O.O=C(CC[C@@H]1OC(=O)OC1=O)OCc1ccccc1.
What is the InChIKey of CID 161031142?
The InChIKey is BBGUVZGLUVLCIX-AYRGEXNUSA-O. The full InChI is InChI=1S/C13H25NO4.C13H12O6.C9H20O2.C7H12O4.CH3BOP/c1-11(15)12(17-2)7-8-13(16)18-10-6-4-3-5-9-14;14-11(17-8-9-4-2-1-3-5-9)7-6-10-12(15)19-13(16)18-10;1-3-4-5-6-7-8-11-9-10-2;1-5(8)6(11-2)3-4-7(9)10;1-2-4-3/h12H,3-10,14H2,1-2H3;1-5,10H,6-8H2;3-9H2,1-2H3;6H,3-4H2,1-2H3,(H,9,10);1H3/p+1/t12-;10-;;6-;/m00.0./s1.
What are the key properties of CID 161031142?
CID 161031142 has a molecular weight of 917.83 g/mol, XLogP of 6.27, 30 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161031142 is sourced from PubChem (CID 161031142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).