CID 158329075

C35H65B4F2O17P2- — CID 158329075

IUPAC—
SMILESC.[B][C@@H]1O[C@H](COC(C)C)C(O)[C@@H]1F.[B][C@@H]1O[C@H](COC(C)C)C(OP(=O)(OC)OC[C@H]2O[C@@H]([B])CC2OC(C)C)[C@@H]1F.[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)([O-])OC)O1
InChIInChI=1S/C17H30B2FO8P.C9H18BO6P.C8H14BFO3.CH4/c1-9(2)23-7-13-16(15(20)17(19)27-13)28-29(21,22-5)24-8-12-11(25-10(3)4)6-14(18)26-12;1-6(2)15-7-4-9(10)16-8(7)5-14-17(11,12)13-3;1-4(2)12-3-5-7(11)6(10)8(9)13-5;/h9-17H,6-8H2,1-5H3;6-9H,4-5H2,1-3H3,(H,11,12);4-8,11H,3H2,1-2H3;1H4/p-1/t11?,12-,13-,14-,15+,16?,17-,29?;7?,8-,9-;5-,6+,7?,8-;/m111./s1
InChIKeyBLCIBOWVCYEHMR-HMKJTRAVSA-M
MW901.08 g/mol
LogP2.71
Rot. Bonds20

About CID 158329075

CID 158329075 (PubChem CID 158329075) has the molecular formula C35H65B4F2O17P2- and a molecular weight of 901.08 g/mol.

Molecular Properties

Compound NameCID 158329075
PubChem CID158329075
Molecular FormulaC35H65B4F2O17P2-
Molecular Weight901.08 g/mol
Exact Mass901.40
IUPAC Name—
SMILESC.[B][C@@H]1O[C@H](COC(C)C)C(O)[C@@H]1F.[B][C@@H]1O[C@H](COC(C)C)C(OP(=O)(OC)OC[C@H]2O[C@@H]([B])CC2OC(C)C)[C@@H]1F.[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)([O-])OC)O1
InChIInChI=1S/C17H30B2FO8P.C9H18BO6P.C8H14BFO3.CH4/c1-9(2)23-7-13-16(15(20)17(19)27-13)28-29(21,22-5)24-8-12-11(25-10(3)4)6-14(18)26-12;1-6(2)15-7-4-9(10)16-8(7)5-14-17(11,12)13-3;1-4(2)12-3-5-7(11)6(10)8(9)13-5;/h9-17H,6-8H2,1-5H3;6-9H,4-5H2,1-3H3,(H,11,12);4-8,11H,3H2,1-2H3;1H4/p-1/t11?,12-,13-,14-,15+,16?,17-,29?;7?,8-,9-;5-,6+,7?,8-;/m111./s1
InChIKeyBLCIBOWVCYEHMR-HMKJTRAVSA-M
XLogP2.71
TPSA197.42 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.08
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

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CID 22965246
CID 22965246
CID 162103775
CID 162103775
CID 22965180
CID 22965180
methyl [(2R,4R,5S)-5-methyl-2-(propan-2-yloxymethyl)-4-sulfanyloxolan-3-yl] [(2R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methyl phosphate
CID 59925338
CID 20609290
CID 20609290
CID 174019264
CID 174019264
CID 159544655
CID 159544655

Frequently Asked Questions

What is the IUPAC name of CID 158329075?
The IUPAC name of CID 158329075 (CID 158329075) is not available.
What is the SMILES notation for CID 158329075?
The canonical SMILES for CID 158329075 is C.[B][C@@H]1O[C@H](COC(C)C)C(O)[C@@H]1F.[B][C@@H]1O[C@H](COC(C)C)C(OP(=O)(OC)OC[C@H]2O[C@@H]([B])CC2OC(C)C)[C@@H]1F.[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)([O-])OC)O1.
What is the InChIKey of CID 158329075?
The InChIKey is BLCIBOWVCYEHMR-HMKJTRAVSA-M. The full InChI is InChI=1S/C17H30B2FO8P.C9H18BO6P.C8H14BFO3.CH4/c1-9(2)23-7-13-16(15(20)17(19)27-13)28-29(21,22-5)24-8-12-11(25-10(3)4)6-14(18)26-12;1-6(2)15-7-4-9(10)16-8(7)5-14-17(11,12)13-3;1-4(2)12-3-5-7(11)6(10)8(9)13-5;/h9-17H,6-8H2,1-5H3;6-9H,4-5H2,1-3H3,(H,11,12);4-8,11H,3H2,1-2H3;1H4/p-1/t11?,12-,13-,14-,15+,16?,17-,29?;7?,8-,9-;5-,6+,7?,8-;/m111./s1.
What are the key properties of CID 158329075?
CID 158329075 has a molecular weight of 901.08 g/mol, XLogP of 2.71, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158329075 is sourced from PubChem (CID 158329075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).