CID 58750274

C26H34BNO8 — CID 58750274

IUPAC—
SMILES[B]C(=O)N(C)c1cc2c(c(OCOC)c1)C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)C1OC(C)(C)O[C@H]1C/C=C/2
InChIInChI=1S/C26H34BNO8/c1-15-10-11-19(29)23-20(35-26(3,4)36-23)9-7-8-17-12-18(28(5)25(27)31)13-21(33-14-32-6)22(17)24(30)34-16(15)2/h7-8,10-13,15-16,19-20,23,29H,9,14H2,1-6H3/b8-7+,11-10-/t15-,16+,19?,20+,23?/m1/s1
InChIKeyJVNDRTGELBCONH-ZOAZUOFYSA-N
MW499.37 g/mol
LogP3.43
Rot. Bonds4

About CID 58750274

CID 58750274 (PubChem CID 58750274) has the molecular formula C26H34BNO8 and a molecular weight of 499.37 g/mol.

Molecular Properties

Compound NameCID 58750274
PubChem CID58750274
Molecular FormulaC26H34BNO8
Molecular Weight499.37 g/mol
Exact Mass499.24
IUPAC Name—
SMILES[B]C(=O)N(C)c1cc2c(c(OCOC)c1)C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)C1OC(C)(C)O[C@H]1C/C=C/2
InChIInChI=1S/C26H34BNO8/c1-15-10-11-19(29)23-20(35-26(3,4)36-23)9-7-8-17-12-18(28(5)25(27)31)13-21(33-14-32-6)22(17)24(30)34-16(15)2/h7-8,10-13,15-16,19-20,23,29H,9,14H2,1-6H3/b8-7+,11-10-/t15-,16+,19?,20+,23?/m1/s1
InChIKeyJVNDRTGELBCONH-ZOAZUOFYSA-N
XLogP3.43
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 58750274?
The IUPAC name of CID 58750274 (CID 58750274) is not available.
What is the SMILES notation for CID 58750274?
The canonical SMILES for CID 58750274 is [B]C(=O)N(C)c1cc2c(c(OCOC)c1)C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)C1OC(C)(C)O[C@H]1C/C=C/2.
What is the InChIKey of CID 58750274?
The InChIKey is JVNDRTGELBCONH-ZOAZUOFYSA-N. The full InChI is InChI=1S/C26H34BNO8/c1-15-10-11-19(29)23-20(35-26(3,4)36-23)9-7-8-17-12-18(28(5)25(27)31)13-21(33-14-32-6)22(17)24(30)34-16(15)2/h7-8,10-13,15-16,19-20,23,29H,9,14H2,1-6H3/b8-7+,11-10-/t15-,16+,19?,20+,23?/m1/s1.
What are the key properties of CID 58750274?
CID 58750274 has a molecular weight of 499.37 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58750274 is sourced from PubChem (CID 58750274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).