[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-fluorobenzoate

C27H34FNO6 — CID 129158766

IUPAC[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-fluorobenzoate
SMILESCC1=C[C@]23C(O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(N)cccc1F)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C27H34FNO6/c1-12-10-26-13(2)8-16-20(25(16,3)4)15(22(26)32)9-14(11-30)21(31)27(26,34)23(12)35-24(33)19-17(28)6-5-7-18(19)29/h5-7,9-10,13,15-16,20-23,30-32,34H,8,11,29H2,1-4H3/t13-,15+,16-,20+,21-,22?,23+,26+,27+/m1/s1
InChIKeyVGBZURSXDMIRDF-CPWJZFKBSA-N
MW487.57 g/mol
LogP2.19
Rot. Bonds3

About [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-fluorobenzoate

[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-fluorobenzoate (PubChem CID 129158766) has the molecular formula C27H34FNO6 and a molecular weight of 487.57 g/mol. Its IUPAC name is [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-fluorobenzoate.

Molecular Properties

Compound Name[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-fluorobenzoate
PubChem CID129158766
Molecular FormulaC27H34FNO6
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-fluorobenzoate
SMILESCC1=C[C@]23C(O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(N)cccc1F)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C27H34FNO6/c1-12-10-26-13(2)8-16-20(25(16,3)4)15(22(26)32)9-14(11-30)21(31)27(26,34)23(12)35-24(33)19-17(28)6-5-7-18(19)29/h5-7,9-10,13,15-16,20-23,30-32,34H,8,11,29H2,1-4H3/t13-,15+,16-,20+,21-,22?,23+,26+,27+/m1/s1
InChIKeyVGBZURSXDMIRDF-CPWJZFKBSA-N
XLogP2.19
TPSA133.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-fluorobenzoate?
The IUPAC name of [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-fluorobenzoate (CID 129158766) is [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-fluorobenzoate.
What is the SMILES notation for [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-fluorobenzoate?
The canonical SMILES for [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-fluorobenzoate is CC1=C[C@]23C(O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(N)cccc1F)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-fluorobenzoate?
The InChIKey is VGBZURSXDMIRDF-CPWJZFKBSA-N. The full InChI is InChI=1S/C27H34FNO6/c1-12-10-26-13(2)8-16-20(25(16,3)4)15(22(26)32)9-14(11-30)21(31)27(26,34)23(12)35-24(33)19-17(28)6-5-7-18(19)29/h5-7,9-10,13,15-16,20-23,30-32,34H,8,11,29H2,1-4H3/t13-,15+,16-,20+,21-,22?,23+,26+,27+/m1/s1.
What are the key properties of [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-fluorobenzoate?
[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-fluorobenzoate has a molecular weight of 487.57 g/mol, XLogP of 2.19, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-fluorobenzoate is sourced from PubChem (CID 129158766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).