CID 139115884

C36H42B2N4O8 — CID 139115884

IUPAC—
SMILESCOc1ccc2c3c1O[C@@H]1CC(=O)C[C@@H](O)[C@]31CC[N@+](C)([B-]C#N)C2.COc1ccc2c3c1O[C@@H]1CC(=O)C[C@@H](O)[C@]31CC[N@+](C)([B-]C#N)C2
InChIInChI=1S/2C18H21BN2O4/c2*1-21(19-10-20)6-5-18-14(23)7-12(22)8-15(18)25-17-13(24-2)4-3-11(9-21)16(17)18/h2*3-4,14-15,23H,5-9H2,1-2H3/t2*14-,15-,18+,21+/m11/s1
InChIKeyXEFDIZLPVCAICI-ZGYIZLJYSA-N
MW680.38 g/mol
LogP1.74
Rot. Bonds4

About CID 139115884

CID 139115884 (PubChem CID 139115884) has the molecular formula C36H42B2N4O8 and a molecular weight of 680.38 g/mol.

Molecular Properties

Compound NameCID 139115884
PubChem CID139115884
Molecular FormulaC36H42B2N4O8
Molecular Weight680.38 g/mol
Exact Mass680.32
IUPAC Name—
SMILESCOc1ccc2c3c1O[C@@H]1CC(=O)C[C@@H](O)[C@]31CC[N@+](C)([B-]C#N)C2.COc1ccc2c3c1O[C@@H]1CC(=O)C[C@@H](O)[C@]31CC[N@+](C)([B-]C#N)C2
InChIInChI=1S/2C18H21BN2O4/c2*1-21(19-10-20)6-5-18-14(23)7-12(22)8-15(18)25-17-13(24-2)4-3-11(9-21)16(17)18/h2*3-4,14-15,23H,5-9H2,1-2H3/t2*14-,15-,18+,21+/m11/s1
InChIKeyXEFDIZLPVCAICI-ZGYIZLJYSA-N
XLogP1.74
TPSA159.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze CID 139115884 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile
CID 11107980
(14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide
CID 163355605
(1S,12S,14S)-9-methoxy-4-methyl-4-oxido-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-ol
CID 14803831
(1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one
CID 163622745
(1S,12S,14R)-9-methoxy-4-methyl-4-(tritritiomethyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide
CID 11339520
(4R,4aR,7R,7aR,12bS)-9-methoxy-3,3-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol iodide
CID 76965957
(4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50917445
(1S,12R,13R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-13-ol
CID 1403402
(12R)-4-(cyclopropylmethyl)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 90899470
ethyl (1R,12S)-9-methoxy-14-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-triene-4-carboxylate
CID 23252482
(4R,14R)-4-amino-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58783277
7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde
CID 14357532

Frequently Asked Questions

What is the IUPAC name of CID 139115884?
The IUPAC name of CID 139115884 (CID 139115884) is not available.
What is the SMILES notation for CID 139115884?
The canonical SMILES for CID 139115884 is COc1ccc2c3c1O[C@@H]1CC(=O)C[C@@H](O)[C@]31CC[N@+](C)([B-]C#N)C2.COc1ccc2c3c1O[C@@H]1CC(=O)C[C@@H](O)[C@]31CC[N@+](C)([B-]C#N)C2.
What is the InChIKey of CID 139115884?
The InChIKey is XEFDIZLPVCAICI-ZGYIZLJYSA-N. The full InChI is InChI=1S/2C18H21BN2O4/c2*1-21(19-10-20)6-5-18-14(23)7-12(22)8-15(18)25-17-13(24-2)4-3-11(9-21)16(17)18/h2*3-4,14-15,23H,5-9H2,1-2H3/t2*14-,15-,18+,21+/m11/s1.
What are the key properties of CID 139115884?
CID 139115884 has a molecular weight of 680.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139115884 is sourced from PubChem (CID 139115884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).