CID 59466919

C35H43BFNO9 — CID 59466919

IUPAC—
SMILES[B]C(=O)N(C)c1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2[C@H](OCc2ccc(OC)cc2)/C(F)=C\[C@@H](C)[C@H](C)O)c2c(c1)OC(C)(C)OC2=O
InChIInChI=1S/C35H43BFNO9/c1-20(21(2)39)16-26(37)30(43-19-22-12-14-25(42-8)15-13-22)31-27(44-34(3,4)46-31)11-9-10-23-17-24(38(7)33(36)41)18-28-29(23)32(40)47-35(5,6)45-28/h9-10,12-18,20-21,27,30-31,39H,11,19H2,1-8H3/b10-9+,26-16+/t20-,21+,27+,30-,31+/m1/s1
InChIKeyDECOAXPSVWKLFQ-VXNPTIJDSA-N
MW651.54 g/mol
LogP6.08
Rot. Bonds12

About CID 59466919

CID 59466919 (PubChem CID 59466919) has the molecular formula C35H43BFNO9 and a molecular weight of 651.54 g/mol.

Molecular Properties

Compound NameCID 59466919
PubChem CID59466919
Molecular FormulaC35H43BFNO9
Molecular Weight651.54 g/mol
Exact Mass651.30
IUPAC Name—
SMILES[B]C(=O)N(C)c1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2[C@H](OCc2ccc(OC)cc2)/C(F)=C\[C@@H](C)[C@H](C)O)c2c(c1)OC(C)(C)OC2=O
InChIInChI=1S/C35H43BFNO9/c1-20(21(2)39)16-26(37)30(43-19-22-12-14-25(42-8)15-13-22)31-27(44-34(3,4)46-31)11-9-10-23-17-24(38(7)33(36)41)18-28-29(23)32(40)47-35(5,6)45-28/h9-10,12-18,20-21,27,30-31,39H,11,19H2,1-8H3/b10-9+,26-16+/t20-,21+,27+,30-,31+/m1/s1
InChIKeyDECOAXPSVWKLFQ-VXNPTIJDSA-N
XLogP6.08
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.54
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59466919?
The IUPAC name of CID 59466919 (CID 59466919) is not available.
What is the SMILES notation for CID 59466919?
The canonical SMILES for CID 59466919 is [B]C(=O)N(C)c1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2[C@H](OCc2ccc(OC)cc2)/C(F)=C\[C@@H](C)[C@H](C)O)c2c(c1)OC(C)(C)OC2=O.
What is the InChIKey of CID 59466919?
The InChIKey is DECOAXPSVWKLFQ-VXNPTIJDSA-N. The full InChI is InChI=1S/C35H43BFNO9/c1-20(21(2)39)16-26(37)30(43-19-22-12-14-25(42-8)15-13-22)31-27(44-34(3,4)46-31)11-9-10-23-17-24(38(7)33(36)41)18-28-29(23)32(40)47-35(5,6)45-28/h9-10,12-18,20-21,27,30-31,39H,11,19H2,1-8H3/b10-9+,26-16+/t20-,21+,27+,30-,31+/m1/s1.
What are the key properties of CID 59466919?
CID 59466919 has a molecular weight of 651.54 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59466919 is sourced from PubChem (CID 59466919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).