CID 58750448

C33H39BFNO8 — CID 58750448

IUPAC—
SMILES[B]C(=O)N(CC)c1cc(O)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1[C@H](OCc1ccc(OC)cc1)/C(F)=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C33H39BFNO8/c1-7-36(32(34)39)23-16-22-9-8-10-27-30(44-33(4,5)43-27)29(41-18-21-11-13-24(40-6)14-12-21)25(35)15-19(2)20(3)42-31(38)28(22)26(37)17-23/h8-9,11-17,19-20,27,29-30,37H,7,10,18H2,1-6H3/b9-8+,25-15+/t19-,20+,27+,29-,30+/m1/s1
InChIKeyGBZPSDVAGVQSLJ-SVRRBGFKSA-N
MW607.48 g/mol
LogP6.07
Rot. Bonds6

About CID 58750448

CID 58750448 (PubChem CID 58750448) has the molecular formula C33H39BFNO8 and a molecular weight of 607.48 g/mol.

Molecular Properties

Compound NameCID 58750448
PubChem CID58750448
Molecular FormulaC33H39BFNO8
Molecular Weight607.48 g/mol
Exact Mass607.28
IUPAC Name—
SMILES[B]C(=O)N(CC)c1cc(O)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1[C@H](OCc1ccc(OC)cc1)/C(F)=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C33H39BFNO8/c1-7-36(32(34)39)23-16-22-9-8-10-27-30(44-33(4,5)43-27)29(41-18-21-11-13-24(40-6)14-12-21)25(35)15-19(2)20(3)42-31(38)28(22)26(37)17-23/h8-9,11-17,19-20,27,29-30,37H,7,10,18H2,1-6H3/b9-8+,25-15+/t19-,20+,27+,29-,30+/m1/s1
InChIKeyGBZPSDVAGVQSLJ-SVRRBGFKSA-N
XLogP6.07
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.48
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 58750448?
The IUPAC name of CID 58750448 (CID 58750448) is not available.
What is the SMILES notation for CID 58750448?
The canonical SMILES for CID 58750448 is [B]C(=O)N(CC)c1cc(O)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1[C@H](OCc1ccc(OC)cc1)/C(F)=C\[C@@H](C)[C@H](C)OC2=O.
What is the InChIKey of CID 58750448?
The InChIKey is GBZPSDVAGVQSLJ-SVRRBGFKSA-N. The full InChI is InChI=1S/C33H39BFNO8/c1-7-36(32(34)39)23-16-22-9-8-10-27-30(44-33(4,5)43-27)29(41-18-21-11-13-24(40-6)14-12-21)25(35)15-19(2)20(3)42-31(38)28(22)26(37)17-23/h8-9,11-17,19-20,27,29-30,37H,7,10,18H2,1-6H3/b9-8+,25-15+/t19-,20+,27+,29-,30+/m1/s1.
What are the key properties of CID 58750448?
CID 58750448 has a molecular weight of 607.48 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58750448 is sourced from PubChem (CID 58750448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).