CID 161379011

C28H48B3O41P9 — CID 161379011

IUPAC—
SMILES[B]C1CC(OC(=O)COC)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.[B]C1CC(OC(=O)COc2ccccc2)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.[B]C1CC(OC(C)=O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C13H18BO14P3.C8H16BO14P3.C7H14BO13P3/c14-12-6-10(26-13(15)8-23-9-4-2-1-3-5-9)11(25-12)7-24-30(19,20)28-31(21,22)27-29(16,17)18;1-18-4-8(10)21-5-2-7(9)20-6(5)3-19-25(14,15)23-26(16,17)22-24(11,12)13;1-4(9)18-5-2-7(8)19-6(5)3-17-23(13,14)21-24(15,16)20-22(10,11)12/h1-5,10-12H,6-8H2,(H,19,20)(H,21,22)(H2,16,17,18);5-7H,2-4H2,1H3,(H,14,15)(H,16,17)(H2,11,12,13);5-7H,2-3H2,1H3,(H,13,14)(H,15,16)(H2,10,11,12)
InChIKeySKLXBYIEMBWUAA-UHFFFAOYSA-N
MW1351.85 g/mol
LogP-0.68
Rot. Bonds29

About CID 161379011

CID 161379011 (PubChem CID 161379011) has the molecular formula C28H48B3O41P9 and a molecular weight of 1351.85 g/mol.

Molecular Properties

Compound NameCID 161379011
PubChem CID161379011
Molecular FormulaC28H48B3O41P9
Molecular Weight1351.85 g/mol
Exact Mass1351.96
IUPAC Name—
SMILES[B]C1CC(OC(=O)COC)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.[B]C1CC(OC(=O)COc2ccccc2)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.[B]C1CC(OC(C)=O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C13H18BO14P3.C8H16BO14P3.C7H14BO13P3/c14-12-6-10(26-13(15)8-23-9-4-2-1-3-5-9)11(25-12)7-24-30(19,20)28-31(21,22)27-29(16,17)18;1-18-4-8(10)21-5-2-7(9)20-6(5)3-19-25(14,15)23-26(16,17)22-24(11,12)13;1-4(9)18-5-2-7(8)19-6(5)3-17-23(13,14)21-24(15,16)20-22(10,11)12/h1-5,10-12H,6-8H2,(H,19,20)(H,21,22)(H2,16,17,18);5-7H,2-4H2,1H3,(H,14,15)(H,16,17)(H2,11,12,13);5-7H,2-3H2,1H3,(H,13,14)(H,15,16)(H2,10,11,12)
InChIKeySKLXBYIEMBWUAA-UHFFFAOYSA-N
XLogP-0.68
TPSA604.51 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds29
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001351.85
LogP ≤ 5-0.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 161379011?
The IUPAC name of CID 161379011 (CID 161379011) is not available.
What is the SMILES notation for CID 161379011?
The canonical SMILES for CID 161379011 is [B]C1CC(OC(=O)COC)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.[B]C1CC(OC(=O)COc2ccccc2)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.[B]C1CC(OC(C)=O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of CID 161379011?
The InChIKey is SKLXBYIEMBWUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BO14P3.C8H16BO14P3.C7H14BO13P3/c14-12-6-10(26-13(15)8-23-9-4-2-1-3-5-9)11(25-12)7-24-30(19,20)28-31(21,22)27-29(16,17)18;1-18-4-8(10)21-5-2-7(9)20-6(5)3-19-25(14,15)23-26(16,17)22-24(11,12)13;1-4(9)18-5-2-7(8)19-6(5)3-17-23(13,14)21-24(15,16)20-22(10,11)12/h1-5,10-12H,6-8H2,(H,19,20)(H,21,22)(H2,16,17,18);5-7H,2-4H2,1H3,(H,14,15)(H,16,17)(H2,11,12,13);5-7H,2-3H2,1H3,(H,13,14)(H,15,16)(H2,10,11,12).
What are the key properties of CID 161379011?
CID 161379011 has a molecular weight of 1351.85 g/mol, XLogP of -0.68, 29 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161379011 is sourced from PubChem (CID 161379011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).