[(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

C31H38O12 — CID 42615687

IUPAC[(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
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(CO)C(C(OC(=O)c3ccccc3)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C13)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C31H38O12/c1-15-19(35)12-30(28(4,5)39)22(15)23(41-16(2)33)25(37)29(13-32)20(36)11-21-31(14-40-21,43-17(3)34)24(29)26(30)42-27(38)18-9-7-6-8-10-18/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24?,26?,29+,30-,31-/m0/s1
InChIKeyZYQSVBKXXSAVLN-RYJWHTSZSA-N
MW602.63 g/mol
LogP0.62
Rot. Bonds6

About [(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

[(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 (PubChem CID 42615687) has the molecular formula C31H38O12 and a molecular weight of 602.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID42615687
Molecular FormulaC31H38O12
Molecular Weight602.63 g/mol
Exact Mass602.24
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(CO)C(C(OC(=O)c3ccccc3)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C13)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C31H38O12/c1-15-19(35)12-30(28(4,5)39)22(15)23(41-16(2)33)25(37)29(13-32)20(36)11-21-31(14-40-21,43-17(3)34)24(29)26(30)42-27(38)18-9-7-6-8-10-18/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24?,26?,29+,30-,31-/m0/s1
InChIKeyZYQSVBKXXSAVLN-RYJWHTSZSA-N
XLogP0.62
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 50.62
H-Bond Donors ≤ 54
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 [(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 with MolForge

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Related Compounds

[(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
[(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
[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 5318305
[(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
[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11886864
[(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
[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 90847509
[(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
[(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157264569

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C(=O)[C@@]2(CO)C(C(OC(=O)c3ccccc3)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C13)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.
What is the InChIKey of [(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?
The InChIKey is ZYQSVBKXXSAVLN-RYJWHTSZSA-N. The full InChI is InChI=1S/C31H38O12/c1-15-19(35)12-30(28(4,5)39)22(15)23(41-16(2)33)25(37)29(13-32)20(36)11-21-31(14-40-21,43-17(3)34)24(29)26(30)42-27(38)18-9-7-6-8-10-18/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24?,26?,29+,30-,31-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 602.63 g/mol, XLogP of 0.62, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 42615687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).