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

C25H40O8 — CID 125032613

IUPACethyl (1S,2R,3R,5R,6R,9S,10R,13S,15R,17S)-3,9,13,15-tetrahydroxy-5,19,19-trimethyl-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)C[C@H](O)C[C@@H]5OC(C)(C)OC[C@@]54[C@@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C25H40O8/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/h14-19,26-27,29-30H,5-13H2,1-4H3/t14-,15-,16+,17-,18+,19+,22-,23+,24+,25+/m1/s1
InChIKeyYYQHRUMBJYAHKE-BIXXAHSSSA-N
MW468.59 g/mol
LogP1.51
Rot. Bonds2

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

ethyl (1S,2R,3R,5R,6R,9S,10R,13S,15R,17S)-3,9,13,15-tetrahydroxy-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate (PubChem CID 125032613) has the molecular formula C25H40O8 and a molecular weight of 468.59 g/mol. Its IUPAC name is ethyl (1S,2R,3R,5R,6R,9S,10R,13S,15R,17S)-3,9,13,15-tetrahydroxy-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,5R,6R,9S,10R,13S,15R,17S)-3,9,13,15-tetrahydroxy-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate
PubChem CID125032613
Molecular FormulaC25H40O8
Molecular Weight468.59 g/mol
Exact Mass468.27
IUPAC Nameethyl (1S,2R,3R,5R,6R,9S,10R,13S,15R,17S)-3,9,13,15-tetrahydroxy-5,19,19-trimethyl-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)C[C@H](O)C[C@@H]5OC(C)(C)OC[C@@]54[C@@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C25H40O8/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/h14-19,26-27,29-30H,5-13H2,1-4H3/t14-,15-,16+,17-,18+,19+,22-,23+,24+,25+/m1/s1
InChIKeyYYQHRUMBJYAHKE-BIXXAHSSSA-N
XLogP1.51
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
ethyl 3,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 3598988
ethyl (1S,3R,5S,8R,9R,10R,11R,13R,14S,17R)-1,3,11-triacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 125029977
ethyl (1S,11R)-1,3,11-triacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 45044760
ethyl (5S,8R,9S,10R,11R,13R,14S,17R)-11-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-3-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 125031140
(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,5,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol
CID 129189748
ethyl 2,2-difluorocyclobutane-1-carboxylate
CID 130638255
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile
CID 129189766
(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-6-[(E)-hydroxyiminomethyl]-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol
CID 172987611
(1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 99574374
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,5R,6R,9S,10R,13S,15R,17S)-3,9,13,15-tetrahydroxy-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,5R,6R,9S,10R,13S,15R,17S)-3,9,13,15-tetrahydroxy-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate (CID 125032613) is ethyl (1S,2R,3R,5R,6R,9S,10R,13S,15R,17S)-3,9,13,15-tetrahydroxy-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,5R,6R,9S,10R,13S,15R,17S)-3,9,13,15-tetrahydroxy-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,5R,6R,9S,10R,13S,15R,17S)-3,9,13,15-tetrahydroxy-5,19,19-trimethyl-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)C[C@H](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 (1S,2R,3R,5R,6R,9S,10R,13S,15R,17S)-3,9,13,15-tetrahydroxy-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate?
The InChIKey is YYQHRUMBJYAHKE-BIXXAHSSSA-N. The full InChI is InChI=1S/C25H40O8/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/h14-19,26-27,29-30H,5-13H2,1-4H3/t14-,15-,16+,17-,18+,19+,22-,23+,24+,25+/m1/s1.
What are the key properties of ethyl (1S,2R,3R,5R,6R,9S,10R,13S,15R,17S)-3,9,13,15-tetrahydroxy-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate?
ethyl (1S,2R,3R,5R,6R,9S,10R,13S,15R,17S)-3,9,13,15-tetrahydroxy-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate has a molecular weight of 468.59 g/mol, XLogP of 1.51, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,5R,6R,9S,10R,13S,15R,17S)-3,9,13,15-tetrahydroxy-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carboxylate is sourced from PubChem (CID 125032613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).