CID 58537873

C18H34B3FO21P5 — CID 58537873

IUPAC—
SMILES[B][B][C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](CF)C[C@@H]2O)[C@@H](COP(=O)(O)O[C@H]2C[C@H]([B])O[C@@H]2COP(=O)(O)OP(=O)(O)OP(=O)(O)CC)O1
InChIInChI=1S/C18H34B3FO21P5/c1-2-44(24,25)42-48(32,33)43-47(30,31)36-8-15-12(4-17(19)38-15)40-46(28,29)35-9-16-13(5-18(21-20)39-16)41-45(26,27)34-7-14-11(23)3-10(6-22)37-14/h10-18,23H,2-9H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)/t10-,11+,12+,13+,14-,15-,16-,17-,18-/m1/s1
InChIKeyTUQAOZFAPFFLRB-FKEGTZLMSA-N
MW792.75 g/mol
LogP0.12
Rot. Bonds20

About CID 58537873

CID 58537873 (PubChem CID 58537873) has the molecular formula C18H34B3FO21P5 and a molecular weight of 792.75 g/mol.

Molecular Properties

Compound NameCID 58537873
PubChem CID58537873
Molecular FormulaC18H34B3FO21P5
Molecular Weight792.75 g/mol
Exact Mass793.05
IUPAC Name—
SMILES[B][B][C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](CF)C[C@@H]2O)[C@@H](COP(=O)(O)O[C@H]2C[C@H]([B])O[C@@H]2COP(=O)(O)OP(=O)(O)OP(=O)(O)CC)O1
InChIInChI=1S/C18H34B3FO21P5/c1-2-44(24,25)42-48(32,33)43-47(30,31)36-8-15-12(4-17(19)38-15)40-46(28,29)35-9-16-13(5-18(21-20)39-16)41-45(26,27)34-7-14-11(23)3-10(6-22)37-14/h10-18,23H,2-9H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)/t10-,11+,12+,13+,14-,15-,16-,17-,18-/m1/s1
InChIKeyTUQAOZFAPFFLRB-FKEGTZLMSA-N
XLogP0.12
TPSA299.03 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.75
LogP ≤ 50.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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 58537873?
The IUPAC name of CID 58537873 (CID 58537873) is not available.
What is the SMILES notation for CID 58537873?
The canonical SMILES for CID 58537873 is [B][B][C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](CF)C[C@@H]2O)[C@@H](COP(=O)(O)O[C@H]2C[C@H]([B])O[C@@H]2COP(=O)(O)OP(=O)(O)OP(=O)(O)CC)O1.
What is the InChIKey of CID 58537873?
The InChIKey is TUQAOZFAPFFLRB-FKEGTZLMSA-N. The full InChI is InChI=1S/C18H34B3FO21P5/c1-2-44(24,25)42-48(32,33)43-47(30,31)36-8-15-12(4-17(19)38-15)40-46(28,29)35-9-16-13(5-18(21-20)39-16)41-45(26,27)34-7-14-11(23)3-10(6-22)37-14/h10-18,23H,2-9H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)/t10-,11+,12+,13+,14-,15-,16-,17-,18-/m1/s1.
What are the key properties of CID 58537873?
CID 58537873 has a molecular weight of 792.75 g/mol, XLogP of 0.12, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58537873 is sourced from PubChem (CID 58537873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).