[(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

About [(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

[(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 (PubChem CID 24893248) has the molecular formula C36H42O11 and a molecular weight of 650.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name	[(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
PubChem CID	24893248
Molecular Formula	C36H42O11
Molecular Weight	650.72 g/mol
Exact Mass	650.27
IUPAC Name	[(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
SMILES	CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@]1(C)C2C(OC(=O)c2ccccc2)[C@]2(C(C)(C)O)C[C@H](O)C(C)=C2[C@@H](O)[C@@H]1O
InChI	InChI=1S/C36H42O11/c1-19-23(38)17-35(33(3,4)43)26(19)27(39)29(40)34(5)24(45-31(41)21-12-8-6-9-13-21)16-25-36(18-44-25,47-20(2)37)28(34)30(35)46-32(42)22-14-10-7-11-15-22/h6-15,23-25,27-30,38-40,43H,16-18H2,1-5H3/t23-,24-,25+,27+,28?,29-,30?,34+,35-,36-/m0/s1
InChIKey	GUPOXCSNZNTKGB-CZESJFPUSA-N
XLogP	2.74
TPSA	169.05 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	6
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.72
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@]1(C)C2C(OC(=O)c2ccccc2)[C@]2(C(C)(C)O)C[C@H](O)C(C)=C2[C@@H](O)[C@@H]1O.

What is the InChIKey of [(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?

The InChIKey is GUPOXCSNZNTKGB-CZESJFPUSA-N. The full InChI is InChI=1S/C36H42O11/c1-19-23(38)17-35(33(3,4)43)26(19)27(39)29(40)34(5)24(45-31(41)21-12-8-6-9-13-21)16-25-36(18-44-25,47-20(2)37)28(34)30(35)46-32(42)22-14-10-7-11-15-22/h6-15,23-25,27-30,38-40,43H,16-18H2,1-5H3/t23-,24-,25+,27+,28?,29-,30?,34+,35-,36-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 650.72 g/mol, XLogP of 2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 24893248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).