CID 135012389

C19H22BNO9 — CID 135012389

IUPAC—
SMILES[B][C@@H]1O[C@H]([C@H](NC(=O)OCc2ccccc2)C(=O)OC)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H22BNO9/c1-10(22)28-15-14(30-17(20)16(15)29-11(2)23)13(18(24)26-3)21-19(25)27-9-12-7-5-4-6-8-12/h4-8,13-17H,9H2,1-3H3,(H,21,25)/t13-,14+,15+,16+,17+/m0/s1
InChIKeyHAGCNIWNPABLCE-MZBWOGCUSA-N
MW419.20 g/mol
LogP0.21
Rot. Bonds7

About CID 135012389

CID 135012389 (PubChem CID 135012389) has the molecular formula C19H22BNO9 and a molecular weight of 419.20 g/mol.

Molecular Properties

Compound NameCID 135012389
PubChem CID135012389
Molecular FormulaC19H22BNO9
Molecular Weight419.20 g/mol
Exact Mass419.14
IUPAC Name—
SMILES[B][C@@H]1O[C@H]([C@H](NC(=O)OCc2ccccc2)C(=O)OC)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H22BNO9/c1-10(22)28-15-14(30-17(20)16(15)29-11(2)23)13(18(24)26-3)21-19(25)27-9-12-7-5-4-6-8-12/h4-8,13-17H,9H2,1-3H3,(H,21,25)/t13-,14+,15+,16+,17+/m0/s1
InChIKeyHAGCNIWNPABLCE-MZBWOGCUSA-N
XLogP0.21
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.20
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 135012389?
The IUPAC name of CID 135012389 (CID 135012389) is not available.
What is the SMILES notation for CID 135012389?
The canonical SMILES for CID 135012389 is [B][C@@H]1O[C@H]([C@H](NC(=O)OCc2ccccc2)C(=O)OC)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of CID 135012389?
The InChIKey is HAGCNIWNPABLCE-MZBWOGCUSA-N. The full InChI is InChI=1S/C19H22BNO9/c1-10(22)28-15-14(30-17(20)16(15)29-11(2)23)13(18(24)26-3)21-19(25)27-9-12-7-5-4-6-8-12/h4-8,13-17H,9H2,1-3H3,(H,21,25)/t13-,14+,15+,16+,17+/m0/s1.
What are the key properties of CID 135012389?
CID 135012389 has a molecular weight of 419.20 g/mol, XLogP of 0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135012389 is sourced from PubChem (CID 135012389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).