CID 158033244

C32H57B4O19P2-3 — CID 158033244

IUPAC—
SMILES[B][C@H]1CC(OC(C)C)[C@@H](CO)O1.[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)([O-])OC2C[C@H]([B])O[C@]2(O)COC(C)C)O1.[B][C@H]1CC2OP(=O)([O-])O[C@]2(COC(C)C)O1.[OH-]
InChIInChI=1S/C16H29B2O9P.C8H14BO6P.C8H15BO3.H2O/c1-9(2)22-8-16(19)13(6-15(18)26-16)27-28(20,21)23-7-12-11(24-10(3)4)5-14(17)25-12;1-5(2)12-4-8-6(3-7(9)13-8)14-16(10,11)15-8;1-5(2)11-6-3-8(9)12-7(6)4-10;/h9-15,19H,5-8H2,1-4H3,(H,20,21);5-7H,3-4H2,1-2H3,(H,10,11);5-8,10H,3-4H2,1-2H3;1H2/p-3/t11?,12-,13?,14-,15-,16-;6?,7-,8+;6?,7-,8-;/m111./s1
InChIKeyKGXOJFDUYKPOBI-ZLONZVAQSA-K
MW850.98 g/mol
LogP-0.25
Rot. Bonds16

About CID 158033244

CID 158033244 (PubChem CID 158033244) has the molecular formula C32H57B4O19P2-3 and a molecular weight of 850.98 g/mol.

Molecular Properties

Compound NameCID 158033244
PubChem CID158033244
Molecular FormulaC32H57B4O19P2-3
Molecular Weight850.98 g/mol
Exact Mass851.34
IUPAC Name—
SMILES[B][C@H]1CC(OC(C)C)[C@@H](CO)O1.[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)([O-])OC2C[C@H]([B])O[C@]2(O)COC(C)C)O1.[B][C@H]1CC2OP(=O)([O-])O[C@]2(COC(C)C)O1.[OH-]
InChIInChI=1S/C16H29B2O9P.C8H14BO6P.C8H15BO3.H2O/c1-9(2)22-8-16(19)13(6-15(18)26-16)27-28(20,21)23-7-12-11(24-10(3)4)5-14(17)25-12;1-5(2)12-4-8-6(3-7(9)13-8)14-16(10,11)15-8;1-5(2)11-6-3-8(9)12-7(6)4-10;/h9-15,19H,5-8H2,1-4H3,(H,20,21);5-7H,3-4H2,1-2H3,(H,10,11);5-8,10H,3-4H2,1-2H3;1H2/p-3/t11?,12-,13?,14-,15-,16-;6?,7-,8+;6?,7-,8-;/m111./s1
InChIKeyKGXOJFDUYKPOBI-ZLONZVAQSA-K
XLogP-0.25
TPSA261.48 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.98
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'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 158033244?
The IUPAC name of CID 158033244 (CID 158033244) is not available.
What is the SMILES notation for CID 158033244?
The canonical SMILES for CID 158033244 is [B][C@H]1CC(OC(C)C)[C@@H](CO)O1.[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)([O-])OC2C[C@H]([B])O[C@]2(O)COC(C)C)O1.[B][C@H]1CC2OP(=O)([O-])O[C@]2(COC(C)C)O1.[OH-].
What is the InChIKey of CID 158033244?
The InChIKey is KGXOJFDUYKPOBI-ZLONZVAQSA-K. The full InChI is InChI=1S/C16H29B2O9P.C8H14BO6P.C8H15BO3.H2O/c1-9(2)22-8-16(19)13(6-15(18)26-16)27-28(20,21)23-7-12-11(24-10(3)4)5-14(17)25-12;1-5(2)12-4-8-6(3-7(9)13-8)14-16(10,11)15-8;1-5(2)11-6-3-8(9)12-7(6)4-10;/h9-15,19H,5-8H2,1-4H3,(H,20,21);5-7H,3-4H2,1-2H3,(H,10,11);5-8,10H,3-4H2,1-2H3;1H2/p-3/t11?,12-,13?,14-,15-,16-;6?,7-,8+;6?,7-,8-;/m111./s1.
What are the key properties of CID 158033244?
CID 158033244 has a molecular weight of 850.98 g/mol, XLogP of -0.25, 16 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158033244 is sourced from PubChem (CID 158033244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).