[(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,11,12-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate

C28H40O13 — CID 44584762

IUPAC[(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,11,12-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@](C)(O)[C@]2(O)[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C28H40O13/c1-12-9-19(37-14(3)29)23(39-16(5)31)26(7)20(38-15(4)30)11-18(33)13(2)22(26)24(40-17(6)32)28(36)21(10-12)41-25(34)27(28,8)35/h10,13,18-24,33,35-36H,9,11H2,1-8H3/b12-10-/t13-,18-,19-,20-,21-,22+,23-,24+,26-,27-,28+/m0/s1
InChIKeyZHECUSALRKIRAJ-FJHCLNPXSA-N
MW584.62 g/mol
LogP0.49
Rot. Bonds4

About [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,11,12-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate

[(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,11,12-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate (PubChem CID 44584762) has the molecular formula C28H40O13 and a molecular weight of 584.62 g/mol. Its IUPAC name is [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,11,12-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,11,12-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate
PubChem CID44584762
Molecular FormulaC28H40O13
Molecular Weight584.62 g/mol
Exact Mass584.25
IUPAC Name[(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,11,12-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@](C)(O)[C@]2(O)[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C28H40O13/c1-12-9-19(37-14(3)29)23(39-16(5)31)26(7)20(38-15(4)30)11-18(33)13(2)22(26)24(40-17(6)32)28(36)21(10-12)41-25(34)27(28,8)35/h10,13,18-24,33,35-36H,9,11H2,1-8H3/b12-10-/t13-,18-,19-,20-,21-,22+,23-,24+,26-,27-,28+/m0/s1
InChIKeyZHECUSALRKIRAJ-FJHCLNPXSA-N
XLogP0.49
TPSA192.19 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 50.49
H-Bond Donors ≤ 53
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 [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,11,12-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,11,12-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate?
The IUPAC name of [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,11,12-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate (CID 44584762) is [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,11,12-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate.
What is the SMILES notation for [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,11,12-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate?
The canonical SMILES for [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,11,12-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate is CC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@](C)(O)[C@]2(O)[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,11,12-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate?
The InChIKey is ZHECUSALRKIRAJ-FJHCLNPXSA-N. The full InChI is InChI=1S/C28H40O13/c1-12-9-19(37-14(3)29)23(39-16(5)31)26(7)20(38-15(4)30)11-18(33)13(2)22(26)24(40-17(6)32)28(36)21(10-12)41-25(34)27(28,8)35/h10,13,18-24,33,35-36H,9,11H2,1-8H3/b12-10-/t13-,18-,19-,20-,21-,22+,23-,24+,26-,27-,28+/m0/s1.
What are the key properties of [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,11,12-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate?
[(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,11,12-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate has a molecular weight of 584.62 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,7S,8Z,11S,12R,13R,14S,16S,17R)-2,11,12-triacetyloxy-3,4,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate is sourced from PubChem (CID 44584762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).