ethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate

C25H38O8 — CID 124913460

IUPACethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@]2(O)[C@H]3CC[C@@]4(O)CC(=O)C[C@@H]5OC(C)(C)OC[C@]54[C@@H]3[C@@H](O)C[C@@]12C
InChIInChI=1S/C25H38O8/c1-5-31-20(28)16-7-9-25(30)15-6-8-23(29)11-14(26)10-18-24(23,13-32-21(2,3)33-18)19(15)17(27)12-22(16,25)4/h15-19,27,29-30H,5-13H2,1-4H3/t15-,16-,17-,18-,19-,22-,23+,24+,25-/m0/s1
InChIKeyOGGZMHPAAAAXHP-OVXDTRQGSA-N
MW466.57 g/mol
LogP1.72
Rot. Bonds2

About ethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate

ethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate (PubChem CID 124913460) has the molecular formula C25H38O8 and a molecular weight of 466.57 g/mol. Its IUPAC name is ethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate
PubChem CID124913460
Molecular FormulaC25H38O8
Molecular Weight466.57 g/mol
Exact Mass466.26
IUPAC Nameethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@]2(O)[C@H]3CC[C@@]4(O)CC(=O)C[C@@H]5OC(C)(C)OC[C@]54[C@@H]3[C@@H](O)C[C@@]12C
InChIInChI=1S/C25H38O8/c1-5-31-20(28)16-7-9-25(30)15-6-8-23(29)11-14(26)10-18-24(23,13-32-21(2,3)33-18)19(15)17(27)12-22(16,25)4/h15-19,27,29-30H,5-13H2,1-4H3/t15-,16-,17-,18-,19-,22-,23+,24+,25-/m0/s1
InChIKeyOGGZMHPAAAAXHP-OVXDTRQGSA-N
XLogP1.72
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate?
The IUPAC name of ethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate (CID 124913460) is ethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate is CCOC(=O)[C@@H]1CC[C@]2(O)[C@H]3CC[C@@]4(O)CC(=O)C[C@@H]5OC(C)(C)OC[C@]54[C@@H]3[C@@H](O)C[C@@]12C.
What is the InChIKey of ethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate?
The InChIKey is OGGZMHPAAAAXHP-OVXDTRQGSA-N. The full InChI is InChI=1S/C25H38O8/c1-5-31-20(28)16-7-9-25(30)15-6-8-23(29)11-14(26)10-18-24(23,13-32-21(2,3)33-18)19(15)17(27)12-22(16,25)4/h15-19,27,29-30H,5-13H2,1-4H3/t15-,16-,17-,18-,19-,22-,23+,24+,25-/m0/s1.
What are the key properties of ethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate?
ethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate has a molecular weight of 466.57 g/mol, XLogP of 1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3S,5S,6R,9S,10S,13R,17S)-3,9,13-trihydroxy-5,19,19-trimethyl-15-oxo-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate is sourced from PubChem (CID 124913460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).