CID 173470844

C26H35BNO8 — CID 173470844

IUPAC—
SMILESCOCOc1cc(N(C)[B]C=O)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C26H35BNO8/c1-16-10-11-20(30)24-21(35-26(3,4)36-24)9-7-8-18-12-19(28(5)27-14-29)13-22(33-15-32-6)23(18)25(31)34-17(16)2/h7-8,10-14,16-17,20-21,24,30H,9,15H2,1-6H3/b8-7?,11-10-/t16-,17+,20?,21+,24-/m1/s1
InChIKeyMUFOJXJMKBELDP-CYXIVNBGSA-N
MW500.38 g/mol
LogP2.95
Rot. Bonds6

About CID 173470844

CID 173470844 (PubChem CID 173470844) has the molecular formula C26H35BNO8 and a molecular weight of 500.38 g/mol.

Molecular Properties

Compound NameCID 173470844
PubChem CID173470844
Molecular FormulaC26H35BNO8
Molecular Weight500.38 g/mol
Exact Mass500.25
IUPAC Name—
SMILESCOCOc1cc(N(C)[B]C=O)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C26H35BNO8/c1-16-10-11-20(30)24-21(35-26(3,4)36-24)9-7-8-18-12-19(28(5)27-14-29)13-22(33-15-32-6)23(18)25(31)34-17(16)2/h7-8,10-14,16-17,20-21,24,30H,9,15H2,1-6H3/b8-7?,11-10-/t16-,17+,20?,21+,24-/m1/s1
InChIKeyMUFOJXJMKBELDP-CYXIVNBGSA-N
XLogP2.95
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173470844?
The IUPAC name of CID 173470844 (CID 173470844) is not available.
What is the SMILES notation for CID 173470844?
The canonical SMILES for CID 173470844 is COCOc1cc(N(C)[B]C=O)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1CC=C2.
What is the InChIKey of CID 173470844?
The InChIKey is MUFOJXJMKBELDP-CYXIVNBGSA-N. The full InChI is InChI=1S/C26H35BNO8/c1-16-10-11-20(30)24-21(35-26(3,4)36-24)9-7-8-18-12-19(28(5)27-14-29)13-22(33-15-32-6)23(18)25(31)34-17(16)2/h7-8,10-14,16-17,20-21,24,30H,9,15H2,1-6H3/b8-7?,11-10-/t16-,17+,20?,21+,24-/m1/s1.
What are the key properties of CID 173470844?
CID 173470844 has a molecular weight of 500.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173470844 is sourced from PubChem (CID 173470844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).