[(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

C30H42O13 — CID 162865456

IUPAC[(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
SMILESCC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@]2(C(C)(C)O)[C@@H](OC(C)=O)[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](OC(C)=O)[C@@]2(C)[C@@H]1OC(C)=O
InChIInChI=1S/C30H42O13/c1-13-19(36)11-29(27(7,8)37)22(13)23(40-15(3)32)25(41-16(4)33)28(9)20(39-14(2)31)10-21-30(12-38-21,43-18(6)35)24(28)26(29)42-17(5)34/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21+,23+,24-,25+,26-,28+,29-,30-/m0/s1
InChIKeyTZFNSITZSZGMKW-OTYXFYDBSA-N
MW610.65 g/mol
LogP1.29
Rot. Bonds6

About [(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

[(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 (PubChem CID 162865456) has the molecular formula C30H42O13 and a molecular weight of 610.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162865456
Molecular FormulaC30H42O13
Molecular Weight610.65 g/mol
Exact Mass610.26
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@]2(C(C)(C)O)[C@@H](OC(C)=O)[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](OC(C)=O)[C@@]2(C)[C@@H]1OC(C)=O
InChIInChI=1S/C30H42O13/c1-13-19(36)11-29(27(7,8)37)22(13)23(40-15(3)32)25(41-16(4)33)28(9)20(39-14(2)31)10-21-30(12-38-21,43-18(6)35)24(28)26(29)42-17(5)34/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21+,23+,24-,25+,26-,28+,29-,30-/m0/s1
InChIKeyTZFNSITZSZGMKW-OTYXFYDBSA-N
XLogP1.29
TPSA181.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.65
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(3S,5S,8R,9R,10S,11S,13R,16S)-2,9,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate
CID 24893159
[(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
[(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
[(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
[(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
[(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)-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
[(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate
CID 102533706
[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,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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@]2(C(C)(C)O)[C@@H](OC(C)=O)[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](OC(C)=O)[C@@]2(C)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is TZFNSITZSZGMKW-OTYXFYDBSA-N. The full InChI is InChI=1S/C30H42O13/c1-13-19(36)11-29(27(7,8)37)22(13)23(40-15(3)32)25(41-16(4)33)28(9)20(39-14(2)31)10-21-30(12-38-21,43-18(6)35)24(28)26(29)42-17(5)34/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21+,23+,24-,25+,26-,28+,29-,30-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 610.65 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162865456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).