CID 58304736

C28H38BFNO7 — CID 58304736

IUPAC—
SMILESC[C@H](O)[C@H](C)/C=C(/F)[C@@H](C)[C@H]1OC(C)(C)O[C@H]1C/C=C/c1cc(N(C)[B]C=O)cc2c1C(=O)OC(C)(C)O2
InChIInChI=1S/C28H38BFNO7/c1-16(18(3)33)12-21(30)17(2)25-22(35-27(4,5)37-25)11-9-10-19-13-20(31(8)29-15-32)14-23-24(19)26(34)38-28(6,7)36-23/h9-10,12-18,22,25,33H,11H2,1-8H3/b10-9+,21-12+/t16-,17-,18+,22+,25-/m1/s1
InChIKeyGRMVJIIPSDBIPL-ODAPWPFYSA-N
MW530.42 g/mol
LogP4.65
Rot. Bonds10

About CID 58304736

CID 58304736 (PubChem CID 58304736) has the molecular formula C28H38BFNO7 and a molecular weight of 530.42 g/mol.

Molecular Properties

Compound NameCID 58304736
PubChem CID58304736
Molecular FormulaC28H38BFNO7
Molecular Weight530.42 g/mol
Exact Mass530.27
IUPAC Name—
SMILESC[C@H](O)[C@H](C)/C=C(/F)[C@@H](C)[C@H]1OC(C)(C)O[C@H]1C/C=C/c1cc(N(C)[B]C=O)cc2c1C(=O)OC(C)(C)O2
InChIInChI=1S/C28H38BFNO7/c1-16(18(3)33)12-21(30)17(2)25-22(35-27(4,5)37-25)11-9-10-19-13-20(31(8)29-15-32)14-23-24(19)26(34)38-28(6,7)36-23/h9-10,12-18,22,25,33H,11H2,1-8H3/b10-9+,21-12+/t16-,17-,18+,22+,25-/m1/s1
InChIKeyGRMVJIIPSDBIPL-ODAPWPFYSA-N
XLogP4.65
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58304736?
The IUPAC name of CID 58304736 (CID 58304736) is not available.
What is the SMILES notation for CID 58304736?
The canonical SMILES for CID 58304736 is C[C@H](O)[C@H](C)/C=C(/F)[C@@H](C)[C@H]1OC(C)(C)O[C@H]1C/C=C/c1cc(N(C)[B]C=O)cc2c1C(=O)OC(C)(C)O2.
What is the InChIKey of CID 58304736?
The InChIKey is GRMVJIIPSDBIPL-ODAPWPFYSA-N. The full InChI is InChI=1S/C28H38BFNO7/c1-16(18(3)33)12-21(30)17(2)25-22(35-27(4,5)37-25)11-9-10-19-13-20(31(8)29-15-32)14-23-24(19)26(34)38-28(6,7)36-23/h9-10,12-18,22,25,33H,11H2,1-8H3/b10-9+,21-12+/t16-,17-,18+,22+,25-/m1/s1.
What are the key properties of CID 58304736?
CID 58304736 has a molecular weight of 530.42 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58304736 is sourced from PubChem (CID 58304736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).