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

C29H35FO6 — CID 158041058

IUPAC[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-ethyl-6-fluorobenzoate
SMILESCCc1cccc(F)c1C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C29H35FO6/c1-6-16-8-7-9-20(30)21(16)26(34)36-25-14(2)12-28-15(3)10-19-22(27(19,4)5)18(24(28)33)11-17(13-31)23(32)29(25,28)35/h7-9,11-12,15,18-19,22-23,25,31-32,35H,6,10,13H2,1-5H3/t15-,18+,19-,22+,23-,25+,28+,29+/m1/s1
InChIKeyFIIXJLCRBHCZTN-QHLPNTCGSA-N
MW498.59 g/mol
LogP3.38
Rot. Bonds4

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

[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-ethyl-6-fluorobenzoate (PubChem CID 158041058) has the molecular formula C29H35FO6 and a molecular weight of 498.59 g/mol. Its IUPAC name is [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-ethyl-6-fluorobenzoate.

Molecular Properties

Compound Name[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-ethyl-6-fluorobenzoate
PubChem CID158041058
Molecular FormulaC29H35FO6
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-ethyl-6-fluorobenzoate
SMILESCCc1cccc(F)c1C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C29H35FO6/c1-6-16-8-7-9-20(30)21(16)26(34)36-25-14(2)12-28-15(3)10-19-22(27(19,4)5)18(24(28)33)11-17(13-31)23(32)29(25,28)35/h7-9,11-12,15,18-19,22-23,25,31-32,35H,6,10,13H2,1-5H3/t15-,18+,19-,22+,23-,25+,28+,29+/m1/s1
InChIKeyFIIXJLCRBHCZTN-QHLPNTCGSA-N
XLogP3.38
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-ethyl-6-fluorobenzoate?
The IUPAC name of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-ethyl-6-fluorobenzoate (CID 158041058) is [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-ethyl-6-fluorobenzoate.
What is the SMILES notation for [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-ethyl-6-fluorobenzoate?
The canonical SMILES for [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-ethyl-6-fluorobenzoate is CCc1cccc(F)c1C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-ethyl-6-fluorobenzoate?
The InChIKey is FIIXJLCRBHCZTN-QHLPNTCGSA-N. The full InChI is InChI=1S/C29H35FO6/c1-6-16-8-7-9-20(30)21(16)26(34)36-25-14(2)12-28-15(3)10-19-22(27(19,4)5)18(24(28)33)11-17(13-31)23(32)29(25,28)35/h7-9,11-12,15,18-19,22-23,25,31-32,35H,6,10,13H2,1-5H3/t15-,18+,19-,22+,23-,25+,28+,29+/m1/s1.
What are the key properties of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-ethyl-6-fluorobenzoate?
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-ethyl-6-fluorobenzoate has a molecular weight of 498.59 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-ethyl-6-fluorobenzoate is sourced from PubChem (CID 158041058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).