[(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate

C28H36O7 — CID 163035994

IUPAC[(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C(C)(C)[C@H](O)C=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C
InChIInChI=1S/C28H36O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-22,30H,7,11,13H2,1-6H3/t17-,18-,19+,20-,21-,22-,25+,26-,27-,28-/m0/s1
InChIKeyIYGKIJUHLXBVCF-GSSLKHLTSA-N
MW484.59 g/mol
LogP4.35
Rot. Bonds2

About [(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate

[(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate (PubChem CID 163035994) has the molecular formula C28H36O7 and a molecular weight of 484.59 g/mol. Its IUPAC name is [(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
PubChem CID163035994
Molecular FormulaC28H36O7
Molecular Weight484.59 g/mol
Exact Mass484.25
IUPAC Name[(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C(C)(C)[C@H](O)C=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C
InChIInChI=1S/C28H36O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-22,30H,7,11,13H2,1-6H3/t17-,18-,19+,20-,21-,22-,25+,26-,27-,28-/m0/s1
InChIKeyIYGKIJUHLXBVCF-GSSLKHLTSA-N
XLogP4.35
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate with MolForge

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Related Compounds

[(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-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 12004512
[(1S,2R,4S,7R,8S,11R,12R,17R,19R)-7-(furan-3-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 44593527
[(1S,7S,8S,12S,13S,15R,19R)-13-acetyloxy-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 6708634
[(1S,2S,4R,7S,8S,11R,12S,15R,17S,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 163051497
[(1S,2R,4S,12S,15R,19R)-7-(furan-3-yl)-1,8,12,13,15,16,16-heptamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 58100828
[(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
[(1S,2S,8S,12R)-13-acetyloxy-7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-15-yl] acetate
CID 16757925
[(1R,2R,7S,10R,12S,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate
CID 101211609
[(1S,2R,4S,7S,8S,11R,12R,18R,19S)-19-acetyloxy-7-(furan-3-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-18-yl] acetate
CID 163189795
[(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
[9-acetyloxy-7-(furan-3-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 162855006
[(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate
CID 162950923

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate?
The IUPAC name of [(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate (CID 163035994) is [(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate.
What is the SMILES notation for [(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate?
The canonical SMILES for [(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate is CC(=O)O[C@H]1C[C@H]2C(C)(C)[C@H](O)C=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C.
What is the InChIKey of [(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate?
The InChIKey is IYGKIJUHLXBVCF-GSSLKHLTSA-N. The full InChI is InChI=1S/C28H36O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-22,30H,7,11,13H2,1-6H3/t17-,18-,19+,20-,21-,22-,25+,26-,27-,28-/m0/s1.
What are the key properties of [(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate?
[(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate has a molecular weight of 484.59 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate is sourced from PubChem (CID 163035994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).