[(1R,2S,3S,4R,5S,7S,8R,9R,10S,11E,13S,14S,17R)-2,7,9-triacetyloxy-5,13-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-11-en-10-yl] butanoate

C30H42O13 — CID 46211756

IUPAC[(1R,2S,3S,4R,5S,7S,8R,9R,10S,11E,13S,14S,17R)-2,7,9-triacetyloxy-5,13-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-11-en-10-yl] butanoate
SMILESCCCC(=O)O[C@H]1/C=C(\C)[C@H](O)[C@@H]2OC(=O)[C@]3(C)O[C@]23[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/C30H42O13/c1-9-10-21(35)41-19-11-13(2)23(36)26-30(29(8,43-30)27(37)42-26)25(40-17(6)33)22-14(3)18(34)12-20(38-15(4)31)28(22,7)24(19)39-16(5)32/h11,14,18-20,22-26,34,36H,9-10,12H2,1-8H3/b13-11+/t14-,18-,19-,20-,22+,23-,24-,25-,26-,28-,29-,30+/m0/s1
InChIKeyVACOXDJECSFREG-DBJWEONTSA-N
MW610.65 g/mol
LogP1.29
Rot. Bonds6

About [(1R,2S,3S,4R,5S,7S,8R,9R,10S,11E,13S,14S,17R)-2,7,9-triacetyloxy-5,13-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-11-en-10-yl] butanoate

[(1R,2S,3S,4R,5S,7S,8R,9R,10S,11E,13S,14S,17R)-2,7,9-triacetyloxy-5,13-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-11-en-10-yl] butanoate (PubChem CID 46211756) has the molecular formula C30H42O13 and a molecular weight of 610.65 g/mol. Its IUPAC name is [(1R,2S,3S,4R,5S,7S,8R,9R,10S,11E,13S,14S,17R)-2,7,9-triacetyloxy-5,13-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-11-en-10-yl] butanoate.

Molecular Properties

Compound Name[(1R,2S,3S,4R,5S,7S,8R,9R,10S,11E,13S,14S,17R)-2,7,9-triacetyloxy-5,13-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-11-en-10-yl] butanoate
PubChem CID46211756
Molecular FormulaC30H42O13
Molecular Weight610.65 g/mol
Exact Mass610.26
IUPAC Name[(1R,2S,3S,4R,5S,7S,8R,9R,10S,11E,13S,14S,17R)-2,7,9-triacetyloxy-5,13-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-11-en-10-yl] butanoate
SMILESCCCC(=O)O[C@H]1/C=C(\C)[C@H](O)[C@@H]2OC(=O)[C@]3(C)O[C@]23[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/C30H42O13/c1-9-10-21(35)41-19-11-13(2)23(36)26-30(29(8,43-30)27(37)42-26)25(40-17(6)33)22-14(3)18(34)12-20(38-15(4)31)28(22,7)24(19)39-16(5)32/h11,14,18-20,22-26,34,36H,9-10,12H2,1-8H3/b13-11+/t14-,18-,19-,20-,22+,23-,24-,25-,26-,28-,29-,30+/m0/s1
InChIKeyVACOXDJECSFREG-DBJWEONTSA-N
XLogP1.29
TPSA184.49 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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,4R,5S,7S,8R,9R,10S,11E,13S,14S,17R)-2,7,9-triacetyloxy-5,13-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-11-en-10-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,5S,7S,8R,9R,10S,11E,13S,14S,17R)-2,7,9-triacetyloxy-5,13-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-11-en-10-yl] butanoate?
The IUPAC name of [(1R,2S,3S,4R,5S,7S,8R,9R,10S,11E,13S,14S,17R)-2,7,9-triacetyloxy-5,13-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-11-en-10-yl] butanoate (CID 46211756) is [(1R,2S,3S,4R,5S,7S,8R,9R,10S,11E,13S,14S,17R)-2,7,9-triacetyloxy-5,13-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-11-en-10-yl] butanoate.
What is the SMILES notation for [(1R,2S,3S,4R,5S,7S,8R,9R,10S,11E,13S,14S,17R)-2,7,9-triacetyloxy-5,13-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-11-en-10-yl] butanoate?
The canonical SMILES for [(1R,2S,3S,4R,5S,7S,8R,9R,10S,11E,13S,14S,17R)-2,7,9-triacetyloxy-5,13-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-11-en-10-yl] butanoate is CCCC(=O)O[C@H]1/C=C(\C)[C@H](O)[C@@H]2OC(=O)[C@]3(C)O[C@]23[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 [(1R,2S,3S,4R,5S,7S,8R,9R,10S,11E,13S,14S,17R)-2,7,9-triacetyloxy-5,13-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-11-en-10-yl] butanoate?
The InChIKey is VACOXDJECSFREG-DBJWEONTSA-N. The full InChI is InChI=1S/C30H42O13/c1-9-10-21(35)41-19-11-13(2)23(36)26-30(29(8,43-30)27(37)42-26)25(40-17(6)33)22-14(3)18(34)12-20(38-15(4)31)28(22,7)24(19)39-16(5)32/h11,14,18-20,22-26,34,36H,9-10,12H2,1-8H3/b13-11+/t14-,18-,19-,20-,22+,23-,24-,25-,26-,28-,29-,30+/m0/s1.
What are the key properties of [(1R,2S,3S,4R,5S,7S,8R,9R,10S,11E,13S,14S,17R)-2,7,9-triacetyloxy-5,13-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-11-en-10-yl] butanoate?
[(1R,2S,3S,4R,5S,7S,8R,9R,10S,11E,13S,14S,17R)-2,7,9-triacetyloxy-5,13-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-11-en-10-yl] butanoate 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,4R,5S,7S,8R,9R,10S,11E,13S,14S,17R)-2,7,9-triacetyloxy-5,13-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-11-en-10-yl] butanoate is sourced from PubChem (CID 46211756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).