[(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate

C28H29F3O7 — CID 71698850

IUPAC[(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate
SMILESC=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H29F3O7/c1-13-16-8-9-17-26-12-36-23(34)19(26)25(2,3)11-10-18(26)37-24(35)27(17,20(13)32)21(16)38-22(33)14-4-6-15(7-5-14)28(29,30)31/h4-7,16-19,21,23,34H,1,8-12H2,2-3H3/t16-,17-,18-,19+,21+,23+,26+,27-/m0/s1
InChIKeyBIETWOSPBFRAMC-SUVBAOSJSA-N
MW534.53 g/mol
LogP4.08
Rot. Bonds2

About [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate

[(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate (PubChem CID 71698850) has the molecular formula C28H29F3O7 and a molecular weight of 534.53 g/mol. Its IUPAC name is [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate
PubChem CID71698850
Molecular FormulaC28H29F3O7
Molecular Weight534.53 g/mol
Exact Mass534.19
IUPAC Name[(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate
SMILESC=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H29F3O7/c1-13-16-8-9-17-26-12-36-23(34)19(26)25(2,3)11-10-18(26)37-24(35)27(17,20(13)32)21(16)38-22(33)14-4-6-15(7-5-14)28(29,30)31/h4-7,16-19,21,23,34H,1,8-12H2,2-3H3/t16-,17-,18-,19+,21+,23+,26+,27-/m0/s1
InChIKeyBIETWOSPBFRAMC-SUVBAOSJSA-N
XLogP4.08
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate (CID 71698850) is [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate is C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is BIETWOSPBFRAMC-SUVBAOSJSA-N. The full InChI is InChI=1S/C28H29F3O7/c1-13-16-8-9-17-26-12-36-23(34)19(26)25(2,3)11-10-18(26)37-24(35)27(17,20(13)32)21(16)38-22(33)14-4-6-15(7-5-14)28(29,30)31/h4-7,16-19,21,23,34H,1,8-12H2,2-3H3/t16-,17-,18-,19+,21+,23+,26+,27-/m0/s1.
What are the key properties of [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate?
[(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 534.53 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 71698850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).