[(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

C31H40O11 — CID 5316627

IUPAC[(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
SMILESCC(=O)OC1C2[C@@](C)([C@@H](O)C[C@H]3OC[C@@]23OC(C)=O)[C@@H](O)[C@H](OC(=O)c2ccccc2)C2=C(C)[C@@H](O)C[C@]21C(C)(C)O
InChIInChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(41-27(37)18-10-8-7-9-11-18)25(36)29(6)20(35)12-21-31(14-39-21,42-17(3)33)24(29)26(30)40-16(2)32/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24?,25-,26?,29+,30-,31-/m0/s1
InChIKeyJVNBUTMHGUDQKH-QGZMZVPWSA-N
MW588.65 g/mol
LogP1.44
Rot. Bonds5

About [(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

[(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 (PubChem CID 5316627) has the molecular formula C31H40O11 and a molecular weight of 588.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID5316627
Molecular FormulaC31H40O11
Molecular Weight588.65 g/mol
Exact Mass588.26
IUPAC Name[(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
SMILESCC(=O)OC1C2[C@@](C)([C@@H](O)C[C@H]3OC[C@@]23OC(C)=O)[C@@H](O)[C@H](OC(=O)c2ccccc2)C2=C(C)[C@@H](O)C[C@]21C(C)(C)O
InChIInChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(41-27(37)18-10-8-7-9-11-18)25(36)29(6)20(35)12-21-31(14-39-21,42-17(3)33)24(29)26(30)40-16(2)32/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24?,25-,26?,29+,30-,31-/m0/s1
InChIKeyJVNBUTMHGUDQKH-QGZMZVPWSA-N
XLogP1.44
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.65
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(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
[(1S,2R,3S,5S,8R,9R,10R,11R,13S,16S)-5,9,11,16-tetraacetyloxy-2-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
CID 162912170
[(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,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
[(1R,2S,3S,5S,8R,9S,10S,11S,13R,16S)-2,8,9,16-tetraacetyloxy-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate
CID 162865456
[(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
[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
[(10S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59953792

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC1C2[C@@](C)([C@@H](O)C[C@H]3OC[C@@]23OC(C)=O)[C@@H](O)[C@H](OC(=O)c2ccccc2)C2=C(C)[C@@H](O)C[C@]21C(C)(C)O.
What is the InChIKey of [(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?
The InChIKey is JVNBUTMHGUDQKH-QGZMZVPWSA-N. The full InChI is InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(41-27(37)18-10-8-7-9-11-18)25(36)29(6)20(35)12-21-31(14-39-21,42-17(3)33)24(29)26(30)40-16(2)32/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24?,25-,26?,29+,30-,31-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 588.65 g/mol, XLogP of 1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 5316627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).