CID 59116819

C23H40BO6S — CID 59116819

IUPAC—
SMILES[3H][B]SO[C@H](CC(=O)O)C[C@@H]1CCC[C@H](C[C@@H]2CCOC3(C[C@H](C)CCC3C(C)C)O2)O1
InChIInChI=1S/C23H40BO6S/c1-15(2)21-8-7-16(3)14-23(21)27-10-9-19(29-23)11-17-5-4-6-18(28-17)12-20(30-31-24)13-22(25)26/h15-21,24H,4-14H2,1-3H3,(H,25,26)/t16-,17-,18+,19+,20+,21?,23?/m1/s1/i24T
InChIKeyLEVOANPPFIYNKX-YAGWMMRISA-N
MW457.45 g/mol
LogP4.62
Rot. Bonds10

About CID 59116819

CID 59116819 (PubChem CID 59116819) has the molecular formula C23H40BO6S and a molecular weight of 457.45 g/mol.

Molecular Properties

Compound NameCID 59116819
PubChem CID59116819
Molecular FormulaC23H40BO6S
Molecular Weight457.45 g/mol
Exact Mass457.27
IUPAC Name—
SMILES[3H][B]SO[C@H](CC(=O)O)C[C@@H]1CCC[C@H](C[C@@H]2CCOC3(C[C@H](C)CCC3C(C)C)O2)O1
InChIInChI=1S/C23H40BO6S/c1-15(2)21-8-7-16(3)14-23(21)27-10-9-19(29-23)11-17-5-4-6-18(28-17)12-20(30-31-24)13-22(25)26/h15-21,24H,4-14H2,1-3H3,(H,25,26)/t16-,17-,18+,19+,20+,21?,23?/m1/s1/i24T
InChIKeyLEVOANPPFIYNKX-YAGWMMRISA-N
XLogP4.62
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59116819?
The IUPAC name of CID 59116819 (CID 59116819) is not available.
What is the SMILES notation for CID 59116819?
The canonical SMILES for CID 59116819 is [3H][B]SO[C@H](CC(=O)O)C[C@@H]1CCC[C@H](C[C@@H]2CCOC3(C[C@H](C)CCC3C(C)C)O2)O1.
What is the InChIKey of CID 59116819?
The InChIKey is LEVOANPPFIYNKX-YAGWMMRISA-N. The full InChI is InChI=1S/C23H40BO6S/c1-15(2)21-8-7-16(3)14-23(21)27-10-9-19(29-23)11-17-5-4-6-18(28-17)12-20(30-31-24)13-22(25)26/h15-21,24H,4-14H2,1-3H3,(H,25,26)/t16-,17-,18+,19+,20+,21?,23?/m1/s1/i24T.
What are the key properties of CID 59116819?
CID 59116819 has a molecular weight of 457.45 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59116819 is sourced from PubChem (CID 59116819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).