[(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate

C28H34O11 — CID 162979759

IUPAC[(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=C[C@@H](O)OC5=O)OC(=O)[C@H]5O[C@]543)[C@@]12C
InChIInChI=1S/C28H34O11/c1-12(29)35-17-11-19(32)38-24(2,3)15-10-16(30)27(6)14(26(15,17)5)7-8-25(4)20(13-9-18(31)36-22(13)33)37-23(34)21-28(25,27)39-21/h9,14-15,17-18,20-21,31H,7-8,10-11H2,1-6H3/t14-,15+,17-,18+,20+,21-,25+,26-,27+,28-/m1/s1
InChIKeyZYTRZCSXUOZYBK-AAFCCJPHSA-N
MW546.57 g/mol
LogP1.53
Rot. Bonds2

About [(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate

[(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate (PubChem CID 162979759) has the molecular formula C28H34O11 and a molecular weight of 546.57 g/mol. Its IUPAC name is [(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
PubChem CID162979759
Molecular FormulaC28H34O11
Molecular Weight546.57 g/mol
Exact Mass546.21
IUPAC Name[(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=C[C@@H](O)OC5=O)OC(=O)[C@H]5O[C@]543)[C@@]12C
InChIInChI=1S/C28H34O11/c1-12(29)35-17-11-19(32)38-24(2,3)15-10-16(30)27(6)14(26(15,17)5)7-8-25(4)20(13-9-18(31)36-22(13)33)37-23(34)21-28(25,27)39-21/h9,14-15,17-18,20-21,31H,7-8,10-11H2,1-6H3/t14-,15+,17-,18+,20+,21-,25+,26-,27+,28-/m1/s1
InChIKeyZYTRZCSXUOZYBK-AAFCCJPHSA-N
XLogP1.53
TPSA155.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate with MolForge

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Related Compounds

[7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
CID 162979757
13-hydroxy-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
CID 73236888
[(1R,2R,4R,7S,8S,11R,12S,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
CID 125459989
(1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
CID 163084926
[4-[(1R,2R,4S,7R,8S,11R,12R,13S)-13-methoxy-1,8,12,13,15,15-hexamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-7-yl]-5-oxo-2H-furan-2-yl] acetate
CID 10816101
[10-hydroxy-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
CID 162818936
[(1S,2R,4S,7R,8S,12R,19R)-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 162911111
[(1S,2R,4S,7S,8S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
CID 101362570
(1R,2R,4S,7S,8S,11S,12R,13S,18S)-7-(furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
CID 162987736
(1R,2R,4S,7S,8S,11R,12R,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
CID 163190405
[(1R,2R,4R,7S,8R,11R,12R,15S,17R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,13,19-trioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-15-yl] acetate
CID 162928462
methyl 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16S)-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate
CID 162855889

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate?
The IUPAC name of [(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate (CID 162979759) is [(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate.
What is the SMILES notation for [(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate?
The canonical SMILES for [(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate is CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=C[C@@H](O)OC5=O)OC(=O)[C@H]5O[C@]543)[C@@]12C.
What is the InChIKey of [(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate?
The InChIKey is ZYTRZCSXUOZYBK-AAFCCJPHSA-N. The full InChI is InChI=1S/C28H34O11/c1-12(29)35-17-11-19(32)38-24(2,3)15-10-16(30)27(6)14(26(15,17)5)7-8-25(4)20(13-9-18(31)36-22(13)33)37-23(34)21-28(25,27)39-21/h9,14-15,17-18,20-21,31H,7-8,10-11H2,1-6H3/t14-,15+,17-,18+,20+,21-,25+,26-,27+,28-/m1/s1.
What are the key properties of [(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate?
[(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate has a molecular weight of 546.57 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate is sourced from PubChem (CID 162979759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).