[(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] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C31H35ClFNO7 — CID 130235590

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] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCC1=C[C@]23C(O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(-c2c(F)cccc2Cl)noc1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C31H35ClFNO7/c1-13-11-30-14(2)9-18-23(29(18,4)5)17(26(30)37)10-16(12-35)25(36)31(30,39)27(13)40-28(38)21-15(3)41-34-24(21)22-19(32)7-6-8-20(22)33/h6-8,10-11,14,17-18,23,25-27,35-37,39H,9,12H2,1-5H3/t14-,17+,18-,23+,25-,26?,27+,30+,31+/m1/s1
InChIKeyZQTJZNOEUOJRNT-MWKLWZACSA-N
MW588.07 g/mol
LogP4.23
Rot. Bonds4

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] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[(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] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 130235590) has the molecular formula C31H35ClFNO7 and a molecular weight of 588.07 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] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

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] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID130235590
Molecular FormulaC31H35ClFNO7
Molecular Weight588.07 g/mol
Exact Mass587.21
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] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCC1=C[C@]23C(O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(-c2c(F)cccc2Cl)noc1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C31H35ClFNO7/c1-13-11-30-14(2)9-18-23(29(18,4)5)17(26(30)37)10-16(12-35)25(36)31(30,39)27(13)40-28(38)21-15(3)41-34-24(21)22-19(32)7-6-8-20(22)33/h6-8,10-11,14,17-18,23,25-27,35-37,39H,9,12H2,1-5H3/t14-,17+,18-,23+,25-,26?,27+,30+,31+/m1/s1
InChIKeyZQTJZNOEUOJRNT-MWKLWZACSA-N
XLogP4.23
TPSA133.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.07
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate with MolForge

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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] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
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] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 130235590) 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] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
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] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
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] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is CC1=C[C@]23C(O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(-c2c(F)cccc2Cl)noc1C)[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] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is ZQTJZNOEUOJRNT-MWKLWZACSA-N. The full InChI is InChI=1S/C31H35ClFNO7/c1-13-11-30-14(2)9-18-23(29(18,4)5)17(26(30)37)10-16(12-35)25(36)31(30,39)27(13)40-28(38)21-15(3)41-34-24(21)22-19(32)7-6-8-20(22)33/h6-8,10-11,14,17-18,23,25-27,35-37,39H,9,12H2,1-5H3/t14-,17+,18-,23+,25-,26?,27+,30+,31+/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] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[(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] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 588.07 g/mol, XLogP of 4.23, 4 rotatable bonds, 4 hydrogen bond donors, and 8 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] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 130235590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).