[(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate

C30H35F3O7 — CID 162664972

IUPAC[(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate
SMILESC=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@@]4(COC(C)=O)[C@@H]2[C@@H](O)C[C@H]1[C@H]3OC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C30H35F3O7/c1-15-18-12-20(35)23-28(14-39-16(2)34)11-7-10-27(3,4)21(28)13-22(36)29(23,24(15)37)25(18)40-26(38)17-8-5-6-9-19(17)30(31,32)33/h5-6,8-9,18,20-23,25,35-36H,1,7,10-14H2,2-4H3/t18-,20+,21-,22-,23+,25-,28+,29-/m1/s1
InChIKeyPRHTXSPUDMBUKE-UYRIERQWSA-N
MW564.60 g/mol
LogP4.49
Rot. Bonds4

About [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate

[(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate (PubChem CID 162664972) has the molecular formula C30H35F3O7 and a molecular weight of 564.60 g/mol. Its IUPAC name is [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate
PubChem CID162664972
Molecular FormulaC30H35F3O7
Molecular Weight564.60 g/mol
Exact Mass564.23
IUPAC Name[(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate
SMILESC=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@@]4(COC(C)=O)[C@@H]2[C@@H](O)C[C@H]1[C@H]3OC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C30H35F3O7/c1-15-18-12-20(35)23-28(14-39-16(2)34)11-7-10-27(3,4)21(28)13-22(36)29(23,24(15)37)25(18)40-26(38)17-8-5-6-9-19(17)30(31,32)33/h5-6,8-9,18,20-23,25,35-36H,1,7,10-14H2,2-4H3/t18-,20+,21-,22-,23+,25-,28+,29-/m1/s1
InChIKeyPRHTXSPUDMBUKE-UYRIERQWSA-N
XLogP4.49
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.60
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate (CID 162664972) is [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate is C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@@]4(COC(C)=O)[C@@H]2[C@@H](O)C[C@H]1[C@H]3OC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate?
The InChIKey is PRHTXSPUDMBUKE-UYRIERQWSA-N. The full InChI is InChI=1S/C30H35F3O7/c1-15-18-12-20(35)23-28(14-39-16(2)34)11-7-10-27(3,4)21(28)13-22(36)29(23,24(15)37)25(18)40-26(38)17-8-5-6-9-19(17)30(31,32)33/h5-6,8-9,18,20-23,25,35-36H,1,7,10-14H2,2-4H3/t18-,20+,21-,22-,23+,25-,28+,29-/m1/s1.
What are the key properties of [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate?
[(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate has a molecular weight of 564.60 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 162664972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).