CID 58287851

C23H35BO3S — CID 58287851

IUPAC—
SMILES[B]C[C@@H]1CC(O)[C@H](C/C=C\CCCCO)[C@H]1/C=C/[C@@H](O)CCc1ccc(C)s1
InChIInChI=1S/C23H35BO3S/c1-17-8-11-20(28-17)12-9-19(26)10-13-21-18(16-24)15-23(27)22(21)7-5-3-2-4-6-14-25/h3,5,8,10-11,13,18-19,21-23,25-27H,2,4,6-7,9,12,14-16H2,1H3/b5-3-,13-10+/t18-,19-,21-,22+,23?/m0/s1
InChIKeyKZRZRABLPIMCDY-VMDHXMCVSA-N
MW402.41 g/mol
LogP4.22
Rot. Bonds12

About CID 58287851

CID 58287851 (PubChem CID 58287851) has the molecular formula C23H35BO3S and a molecular weight of 402.41 g/mol.

Molecular Properties

Compound NameCID 58287851
PubChem CID58287851
Molecular FormulaC23H35BO3S
Molecular Weight402.41 g/mol
Exact Mass402.24
IUPAC Name—
SMILES[B]C[C@@H]1CC(O)[C@H](C/C=C\CCCCO)[C@H]1/C=C/[C@@H](O)CCc1ccc(C)s1
InChIInChI=1S/C23H35BO3S/c1-17-8-11-20(28-17)12-9-19(26)10-13-21-18(16-24)15-23(27)22(21)7-5-3-2-4-6-14-25/h3,5,8,10-11,13,18-19,21-23,25-27H,2,4,6-7,9,12,14-16H2,1H3/b5-3-,13-10+/t18-,19-,21-,22+,23?/m0/s1
InChIKeyKZRZRABLPIMCDY-VMDHXMCVSA-N
XLogP4.22
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58287851?
The IUPAC name of CID 58287851 (CID 58287851) is not available.
What is the SMILES notation for CID 58287851?
The canonical SMILES for CID 58287851 is [B]C[C@@H]1CC(O)[C@H](C/C=C\CCCCO)[C@H]1/C=C/[C@@H](O)CCc1ccc(C)s1.
What is the InChIKey of CID 58287851?
The InChIKey is KZRZRABLPIMCDY-VMDHXMCVSA-N. The full InChI is InChI=1S/C23H35BO3S/c1-17-8-11-20(28-17)12-9-19(26)10-13-21-18(16-24)15-23(27)22(21)7-5-3-2-4-6-14-25/h3,5,8,10-11,13,18-19,21-23,25-27H,2,4,6-7,9,12,14-16H2,1H3/b5-3-,13-10+/t18-,19-,21-,22+,23?/m0/s1.
What are the key properties of CID 58287851?
CID 58287851 has a molecular weight of 402.41 g/mol, XLogP of 4.22, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58287851 is sourced from PubChem (CID 58287851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).