CID 160900635

C53H96BN3O35P2 — CID 160900635

IUPAC—
SMILESCOCCOCCOCCNC(=O)CC(C(=O)CCCOCCOCCOCCOC1OC(COP(=O)(O)O)C(O)C(O)C1O)C(=O)NCCOCCOCCOCCOC1OC(COP(=O)(O)O)C(O)C(O)C1O.[B]C1CC(=O)N(CCC(=O)CCCOCCO)C1=O
InChIInChI=1S/C41H78N2O30P2.C12H18BNO5/c1-59-9-10-63-15-12-61-7-4-42-32(45)25-28(29(44)3-2-6-60-11-14-64-17-19-66-21-23-68-40-37(50)35(48)33(46)30(72-40)26-70-74(53,54)55)39(52)43-5-8-62-13-16-65-18-20-67-22-24-69-41-38(51)36(49)34(47)31(73-41)27-71-75(56,57)58;13-10-8-11(17)14(12(10)18)4-3-9(16)2-1-6-19-7-5-15/h28,30-31,33-38,40-41,46-51H,2-27H2,1H3,(H,42,45)(H,43,52)(H2,53,54,55)(H2,56,57,58);10,15H,1-8H2
InChIKeyLTQVTZNHVMNVEW-UHFFFAOYSA-N
MW1408.10 g/mol
LogP-6.33
Rot. Bonds55

About CID 160900635

CID 160900635 (PubChem CID 160900635) has the molecular formula C53H96BN3O35P2 and a molecular weight of 1408.10 g/mol.

Molecular Properties

Compound NameCID 160900635
PubChem CID160900635
Molecular FormulaC53H96BN3O35P2
Molecular Weight1408.10 g/mol
Exact Mass1407.54
IUPAC Name—
SMILESCOCCOCCOCCNC(=O)CC(C(=O)CCCOCCOCCOCCOC1OC(COP(=O)(O)O)C(O)C(O)C1O)C(=O)NCCOCCOCCOCCOC1OC(COP(=O)(O)O)C(O)C(O)C1O.[B]C1CC(=O)N(CCC(=O)CCCOCCO)C1=O
InChIInChI=1S/C41H78N2O30P2.C12H18BNO5/c1-59-9-10-63-15-12-61-7-4-42-32(45)25-28(29(44)3-2-6-60-11-14-64-17-19-66-21-23-68-40-37(50)35(48)33(46)30(72-40)26-70-74(53,54)55)39(52)43-5-8-62-13-16-65-18-20-67-22-24-69-41-38(51)36(49)34(47)31(73-41)27-71-75(56,57)58;13-10-8-11(17)14(12(10)18)4-3-9(16)2-1-6-19-7-5-15/h28,30-31,33-38,40-41,46-51H,2-27H2,1H3,(H,42,45)(H,43,52)(H2,53,54,55)(H2,56,57,58);10,15H,1-8H2
InChIKeyLTQVTZNHVMNVEW-UHFFFAOYSA-N
XLogP-6.33
TPSA534.07 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds55
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001408.10
LogP ≤ 5-6.33
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160900635?
The IUPAC name of CID 160900635 (CID 160900635) is not available.
What is the SMILES notation for CID 160900635?
The canonical SMILES for CID 160900635 is COCCOCCOCCNC(=O)CC(C(=O)CCCOCCOCCOCCOC1OC(COP(=O)(O)O)C(O)C(O)C1O)C(=O)NCCOCCOCCOCCOC1OC(COP(=O)(O)O)C(O)C(O)C1O.[B]C1CC(=O)N(CCC(=O)CCCOCCO)C1=O.
What is the InChIKey of CID 160900635?
The InChIKey is LTQVTZNHVMNVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H78N2O30P2.C12H18BNO5/c1-59-9-10-63-15-12-61-7-4-42-32(45)25-28(29(44)3-2-6-60-11-14-64-17-19-66-21-23-68-40-37(50)35(48)33(46)30(72-40)26-70-74(53,54)55)39(52)43-5-8-62-13-16-65-18-20-67-22-24-69-41-38(51)36(49)34(47)31(73-41)27-71-75(56,57)58;13-10-8-11(17)14(12(10)18)4-3-9(16)2-1-6-19-7-5-15/h28,30-31,33-38,40-41,46-51H,2-27H2,1H3,(H,42,45)(H,43,52)(H2,53,54,55)(H2,56,57,58);10,15H,1-8H2.
What are the key properties of CID 160900635?
CID 160900635 has a molecular weight of 1408.10 g/mol, XLogP of -6.33, 55 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160900635 is sourced from PubChem (CID 160900635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).