CID 157266771

C44H48N2O15 — CID 157266771

IUPAC—
SMILESC1CCOC1.CCOC(=O)COc1ccc(C(=O)C2C(=O)c3cccc(N)c3C2=O)cc1.CCOC(=O)COc1ccc(C(=O)C2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C20H15NO8.C20H17NO6.C4H8O.4H2/c1-2-28-15(22)10-29-12-8-6-11(7-9-12)18(23)17-19(24)13-4-3-5-14(21(26)27)16(13)20(17)25;1-2-26-15(22)10-27-12-8-6-11(7-9-12)18(23)17-19(24)13-4-3-5-14(21)16(13)20(17)25;1-2-4-5-3-1;;;;/h3-9,17H,2,10H2,1H3;3-9,17H,2,10,21H2,1H3;1-4H2;4*1H/i;;;3*1+1D;1+1
InChIKeyAYBXDNDSROFFDH-FBJILKCSSA-N
MW851.91 g/mol
LogP6.28
Rot. Bonds13

About CID 157266771

CID 157266771 (PubChem CID 157266771) has the molecular formula C44H48N2O15 and a molecular weight of 851.91 g/mol.

Molecular Properties

Compound NameCID 157266771
PubChem CID157266771
Molecular FormulaC44H48N2O15
Molecular Weight851.91 g/mol
Exact Mass851.35
IUPAC Name—
SMILESC1CCOC1.CCOC(=O)COc1ccc(C(=O)C2C(=O)c3cccc(N)c3C2=O)cc1.CCOC(=O)COc1ccc(C(=O)C2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C20H15NO8.C20H17NO6.C4H8O.4H2/c1-2-28-15(22)10-29-12-8-6-11(7-9-12)18(23)17-19(24)13-4-3-5-14(21(26)27)16(13)20(17)25;1-2-26-15(22)10-27-12-8-6-11(7-9-12)18(23)17-19(24)13-4-3-5-14(21)16(13)20(17)25;1-2-4-5-3-1;;;;/h3-9,17H,2,10H2,1H3;3-9,17H,2,10,21H2,1H3;1-4H2;4*1H/i;;;3*1+1D;1+1
InChIKeyAYBXDNDSROFFDH-FBJILKCSSA-N
XLogP6.28
TPSA251.87 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.91
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157266771?
The IUPAC name of CID 157266771 (CID 157266771) is not available.
What is the SMILES notation for CID 157266771?
The canonical SMILES for CID 157266771 is C1CCOC1.CCOC(=O)COc1ccc(C(=O)C2C(=O)c3cccc(N)c3C2=O)cc1.CCOC(=O)COc1ccc(C(=O)C2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 157266771?
The InChIKey is AYBXDNDSROFFDH-FBJILKCSSA-N. The full InChI is InChI=1S/C20H15NO8.C20H17NO6.C4H8O.4H2/c1-2-28-15(22)10-29-12-8-6-11(7-9-12)18(23)17-19(24)13-4-3-5-14(21(26)27)16(13)20(17)25;1-2-26-15(22)10-27-12-8-6-11(7-9-12)18(23)17-19(24)13-4-3-5-14(21)16(13)20(17)25;1-2-4-5-3-1;;;;/h3-9,17H,2,10H2,1H3;3-9,17H,2,10,21H2,1H3;1-4H2;4*1H/i;;;3*1+1D;1+1.
What are the key properties of CID 157266771?
CID 157266771 has a molecular weight of 851.91 g/mol, XLogP of 6.28, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157266771 is sourced from PubChem (CID 157266771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).