[(1R,5S,8S,10S,11S,12R,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate

C31H36O12 — CID 24861957

IUPAC[(1R,5S,8S,10S,11S,12R,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@]3(O)C(=O)OC[C@@]123
InChIInChI=1S/C31H36O12/c1-15-19(34)12-28(27(4,5)37)22(15)31(38)26(36)40-13-29(31)20(41-16(2)32)11-21-30(14-39-21,43-17(3)33)23(29)24(28)42-25(35)18-9-7-6-8-10-18/h6-10,19-21,23-24,34,37-38H,11-14H2,1-5H3/t19-,20-,21+,23-,24-,28-,29+,30-,31+/m0/s1
InChIKeyUHYTXVUDJYACPP-WHJHOPESSA-N
MW600.62 g/mol
LogP0.99
Rot. Bonds5

About [(1R,5S,8S,10S,11S,12R,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate

[(1R,5S,8S,10S,11S,12R,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate (PubChem CID 24861957) has the molecular formula C31H36O12 and a molecular weight of 600.62 g/mol. Its IUPAC name is [(1R,5S,8S,10S,11S,12R,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate.

Molecular Properties

Compound Name[(1R,5S,8S,10S,11S,12R,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate
PubChem CID24861957
Molecular FormulaC31H36O12
Molecular Weight600.62 g/mol
Exact Mass600.22
IUPAC Name[(1R,5S,8S,10S,11S,12R,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@]3(O)C(=O)OC[C@@]123
InChIInChI=1S/C31H36O12/c1-15-19(34)12-28(27(4,5)37)22(15)31(38)26(36)40-13-29(31)20(41-16(2)32)11-21-30(14-39-21,43-17(3)33)23(29)24(28)42-25(35)18-9-7-6-8-10-18/h6-10,19-21,23-24,34,37-38H,11-14H2,1-5H3/t19-,20-,21+,23-,24-,28-,29+,30-,31+/m0/s1
InChIKeyUHYTXVUDJYACPP-WHJHOPESSA-N
XLogP0.99
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,5S,8S,10S,11S,12R,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate with MolForge

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Related Compounds

[(1R,5S,8S,10S,11S,12S,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate
CID 162933063
[(2S,3S,5S,8R,9R,10S,13R,16S)-9,11,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
CID 165362361
[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-9,11,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
CID 44575403
[(1S,2R,3S,5S,8R,9R,10R,11R,13S,16S)-2,9,11,16-tetraacetyloxy-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
CID 162984562
[(3S,5S,8R,9R,10R,11S,13R,16S)-16-acetyloxy-2-benzoyloxy-5,8,9-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate
CID 24893248
[(3S,5S,8R,10R,11S,13R,16S)-8,16-diacetyloxy-5,11-dihydroxy-10-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)-6-methyl-9-oxo-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
CID 42615687
[(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,16-diacetyloxy-5,9,11-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
CID 5316627
[(2S,3S,5S,8R,9R,10R,11S,13R,16S)-16-acetyloxy-10-(acetyloxymethyl)-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
CID 162844526
[(1S,2R,3S,5S,8R,9R,10S,11R,13R,16S)-5,8,11,16-tetraacetyloxy-2-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate
CID 162881727
[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,5,11,16-tetraacetyloxy-9-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
CID 10101751
[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-8,11,16-triacetyloxy-9-benzoyloxy-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-5-yl] benzoate
CID 10963682
[5,9,16-triacetyloxy-2-benzoyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate
CID 162992072

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,8S,10S,11S,12R,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate?
The IUPAC name of [(1R,5S,8S,10S,11S,12R,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate (CID 24861957) is [(1R,5S,8S,10S,11S,12R,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate.
What is the SMILES notation for [(1R,5S,8S,10S,11S,12R,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate?
The canonical SMILES for [(1R,5S,8S,10S,11S,12R,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate is CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@]3(O)C(=O)OC[C@@]123.
What is the InChIKey of [(1R,5S,8S,10S,11S,12R,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate?
The InChIKey is UHYTXVUDJYACPP-WHJHOPESSA-N. The full InChI is InChI=1S/C31H36O12/c1-15-19(34)12-28(27(4,5)37)22(15)31(38)26(36)40-13-29(31)20(41-16(2)32)11-21-30(14-39-21,43-17(3)33)23(29)24(28)42-25(35)18-9-7-6-8-10-18/h6-10,19-21,23-24,34,37-38H,11-14H2,1-5H3/t19-,20-,21+,23-,24-,28-,29+,30-,31+/m0/s1.
What are the key properties of [(1R,5S,8S,10S,11S,12R,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate?
[(1R,5S,8S,10S,11S,12R,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate has a molecular weight of 600.62 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,8S,10S,11S,12R,13S,16R,18S)-13,18-diacetyloxy-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate is sourced from PubChem (CID 24861957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).