CID 58197013

C26H37BN2O5 — CID 58197013

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(B3OC(C)(C)C(C)(C)O3)cc1C21NC(=O)N(C(C)C)C1=O
InChIInChI=1S/C26H37BN2O5/c1-16(2)29-21(30)26(28-22(29)31)20-14-18(27-33-23(3,4)24(5,6)34-27)9-8-17(20)15-25(26)12-10-19(32-7)11-13-25/h8-9,14,16,19H,10-13,15H2,1-7H3,(H,28,31)
InChIKeyBDEYPDZGFTUYTP-UHFFFAOYSA-N
MW468.40 g/mol
LogP3.27
Rot. Bonds3

About CID 58197013

CID 58197013 (PubChem CID 58197013) has the molecular formula C26H37BN2O5 and a molecular weight of 468.40 g/mol.

Molecular Properties

Compound NameCID 58197013
PubChem CID58197013
Molecular FormulaC26H37BN2O5
Molecular Weight468.40 g/mol
Exact Mass468.28
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(B3OC(C)(C)C(C)(C)O3)cc1C21NC(=O)N(C(C)C)C1=O
InChIInChI=1S/C26H37BN2O5/c1-16(2)29-21(30)26(28-22(29)31)20-14-18(27-33-23(3,4)24(5,6)34-27)9-8-17(20)15-25(26)12-10-19(32-7)11-13-25/h8-9,14,16,19H,10-13,15H2,1-7H3,(H,28,31)
InChIKeyBDEYPDZGFTUYTP-UHFFFAOYSA-N
XLogP3.27
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58197013?
The IUPAC name of CID 58197013 (CID 58197013) is not available.
What is the SMILES notation for CID 58197013?
The canonical SMILES for CID 58197013 is COC1CCC2(CC1)Cc1ccc(B3OC(C)(C)C(C)(C)O3)cc1C21NC(=O)N(C(C)C)C1=O.
What is the InChIKey of CID 58197013?
The InChIKey is BDEYPDZGFTUYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37BN2O5/c1-16(2)29-21(30)26(28-22(29)31)20-14-18(27-33-23(3,4)24(5,6)34-27)9-8-17(20)15-25(26)12-10-19(32-7)11-13-25/h8-9,14,16,19H,10-13,15H2,1-7H3,(H,28,31).
What are the key properties of CID 58197013?
CID 58197013 has a molecular weight of 468.40 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197013 is sourced from PubChem (CID 58197013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).