[(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

C28H40O12 — CID 24893159

IUPAC[(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
SMILESCC(=O)OC1C2[C@@](C)([C@@H](OC(C)=O)C[C@H]3OC[C@@]23OC(C)=O)[C@@H](OC(C)=O)[C@H](O)C2=C(C)[C@@H](O)C[C@]21C(C)(C)O
InChIInChI=1S/C28H40O12/c1-12-17(33)10-27(25(6,7)35)20(12)21(34)23(38-14(3)30)26(8)18(37-13(2)29)9-19-28(11-36-19,40-16(5)32)22(26)24(27)39-15(4)31/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19+,21+,22?,23-,24?,26+,27-,28-/m0/s1
InChIKeyJJAWOGHJFADXHB-PIDADSBYSA-N
MW568.62 g/mol
LogP0.72
Rot. Bonds5

About [(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

[(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 (PubChem CID 24893159) has the molecular formula C28H40O12 and a molecular weight of 568.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID24893159
Molecular FormulaC28H40O12
Molecular Weight568.62 g/mol
Exact Mass568.25
IUPAC Name[(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
SMILESCC(=O)OC1C2[C@@](C)([C@@H](OC(C)=O)C[C@H]3OC[C@@]23OC(C)=O)[C@@H](OC(C)=O)[C@H](O)C2=C(C)[C@@H](O)C[C@]21C(C)(C)O
InChIInChI=1S/C28H40O12/c1-12-17(33)10-27(25(6,7)35)20(12)21(34)23(38-14(3)30)26(8)18(37-13(2)29)9-19-28(11-36-19,40-16(5)32)22(26)24(27)39-15(4)31/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19+,21+,22?,23-,24?,26+,27-,28-/m0/s1
InChIKeyJJAWOGHJFADXHB-PIDADSBYSA-N
XLogP0.72
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 50.72
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 [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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
[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
[(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
[(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
[(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
[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,10-diacetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethylspiro[2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulene-9,2'-oxirane]-5-yl] benzoate
CID 15385644
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC1C2[C@@](C)([C@@H](OC(C)=O)C[C@H]3OC[C@@]23OC(C)=O)[C@@H](OC(C)=O)[C@H](O)C2=C(C)[C@@H](O)C[C@]21C(C)(C)O.
What is the InChIKey of [(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?
The InChIKey is JJAWOGHJFADXHB-PIDADSBYSA-N. The full InChI is InChI=1S/C28H40O12/c1-12-17(33)10-27(25(6,7)35)20(12)21(34)23(38-14(3)30)26(8)18(37-13(2)29)9-19-28(11-36-19,40-16(5)32)22(26)24(27)39-15(4)31/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19+,21+,22?,23-,24?,26+,27-,28-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 568.62 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 24893159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).