CID 158071623

C24H48B4O16P3-3 — CID 158071623

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)C(OP(C)(=O)[O-])[C@@H]1OCCCO.[B][C@H]1CC(OP(C)(=O)[O-])[C@@H](COC)O1.[B][C@H]1CC(OP([BH3-])(C)=O)[C@@H](COC)O1
InChIInChI=1S/C10H20BO7P.C7H16B2O4P.C7H14BO5P/c1-15-6-7-8(18-19(2,13)14)9(10(11)17-7)16-5-3-4-12;2*1-11-4-6-5(3-7(8)12-6)13-14(2,9)10/h7-10,12H,3-6H2,1-2H3,(H,13,14);5-7H,3-4H2,1-2,9H3;5-7H,3-4H2,1-2H3,(H,9,10)/q;-1;/p-2/t7-,8?,9+,10-;5?,6-,7-,14?;5?,6-,7-/m111/s1
InChIKeyIMVBAETXNPRCDL-QROMYZPJSA-L
MW728.80 g/mol
LogP-2.16
Rot. Bonds16

About CID 158071623

CID 158071623 (PubChem CID 158071623) has the molecular formula C24H48B4O16P3-3 and a molecular weight of 728.80 g/mol.

Molecular Properties

Compound NameCID 158071623
PubChem CID158071623
Molecular FormulaC24H48B4O16P3-3
Molecular Weight728.80 g/mol
Exact Mass729.25
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)C(OP(C)(=O)[O-])[C@@H]1OCCCO.[B][C@H]1CC(OP(C)(=O)[O-])[C@@H](COC)O1.[B][C@H]1CC(OP([BH3-])(C)=O)[C@@H](COC)O1
InChIInChI=1S/C10H20BO7P.C7H16B2O4P.C7H14BO5P/c1-15-6-7-8(18-19(2,13)14)9(10(11)17-7)16-5-3-4-12;2*1-11-4-6-5(3-7(8)12-6)13-14(2,9)10/h7-10,12H,3-6H2,1-2H3,(H,13,14);5-7H,3-4H2,1-2,9H3;5-7H,3-4H2,1-2H3,(H,9,10)/q;-1;/p-2/t7-,8?,9+,10-;5?,6-,7-,14?;5?,6-,7-/m111/s1
InChIKeyIMVBAETXNPRCDL-QROMYZPJSA-L
XLogP-2.16
TPSA209.86 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.80
LogP ≤ 5-2.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 158071623?
The IUPAC name of CID 158071623 (CID 158071623) is not available.
What is the SMILES notation for CID 158071623?
The canonical SMILES for CID 158071623 is [B][C@@H]1O[C@H](COC)C(OP(C)(=O)[O-])[C@@H]1OCCCO.[B][C@H]1CC(OP(C)(=O)[O-])[C@@H](COC)O1.[B][C@H]1CC(OP([BH3-])(C)=O)[C@@H](COC)O1.
What is the InChIKey of CID 158071623?
The InChIKey is IMVBAETXNPRCDL-QROMYZPJSA-L. The full InChI is InChI=1S/C10H20BO7P.C7H16B2O4P.C7H14BO5P/c1-15-6-7-8(18-19(2,13)14)9(10(11)17-7)16-5-3-4-12;2*1-11-4-6-5(3-7(8)12-6)13-14(2,9)10/h7-10,12H,3-6H2,1-2H3,(H,13,14);5-7H,3-4H2,1-2,9H3;5-7H,3-4H2,1-2H3,(H,9,10)/q;-1;/p-2/t7-,8?,9+,10-;5?,6-,7-,14?;5?,6-,7-/m111/s1.
What are the key properties of CID 158071623?
CID 158071623 has a molecular weight of 728.80 g/mol, XLogP of -2.16, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158071623 is sourced from PubChem (CID 158071623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).