[(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate

C30H40O13 — CID 44584463

IUPAC[(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@@]3(C)O[C@H]3[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C30H40O13/c1-9-10-19(34)40-17-11-13(2)12-18-30(29(8,43-30)26(36)41-18)25(39-16(5)33)21-27(6,22(17)37-14(3)31)23(38-15(4)32)20(35)24-28(21,7)42-24/h12,17-18,20-25,35H,9-11H2,1-8H3/b13-12-/t17-,18+,20+,21-,22+,23+,24+,25-,27+,28-,29+,30+/m1/s1
InChIKeyXEMNZAFIRFCEFP-FBXREPIESA-N
MW608.64 g/mol
LogP1.45
Rot. Bonds6

About [(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate

[(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate (PubChem CID 44584463) has the molecular formula C30H40O13 and a molecular weight of 608.64 g/mol. Its IUPAC name is [(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate.

Molecular Properties

Compound Name[(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate
PubChem CID44584463
Molecular FormulaC30H40O13
Molecular Weight608.64 g/mol
Exact Mass608.25
IUPAC Name[(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@@]3(C)O[C@H]3[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C30H40O13/c1-9-10-19(34)40-17-11-13(2)12-18-30(29(8,43-30)26(36)41-18)25(39-16(5)33)21-27(6,22(17)37-14(3)31)23(38-15(4)32)20(35)24-28(21,7)42-24/h12,17-18,20-25,35H,9-11H2,1-8H3/b13-12-/t17-,18+,20+,21-,22+,23+,24+,25-,27+,28-,29+,30+/m1/s1
InChIKeyXEMNZAFIRFCEFP-FBXREPIESA-N
XLogP1.45
TPSA176.79 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 51.45
H-Bond Donors ≤ 51
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 [(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate?
The IUPAC name of [(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate (CID 44584463) is [(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate.
What is the SMILES notation for [(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate?
The canonical SMILES for [(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate is CCCC(=O)O[C@@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@@]3(C)O[C@H]3[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate?
The InChIKey is XEMNZAFIRFCEFP-FBXREPIESA-N. The full InChI is InChI=1S/C30H40O13/c1-9-10-19(34)40-17-11-13(2)12-18-30(29(8,43-30)26(36)41-18)25(39-16(5)33)21-27(6,22(17)37-14(3)31)23(38-15(4)32)20(35)24-28(21,7)42-24/h12,17-18,20-25,35H,9-11H2,1-8H3/b13-12-/t17-,18+,20+,21-,22+,23+,24+,25-,27+,28-,29+,30+/m1/s1.
What are the key properties of [(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate?
[(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate has a molecular weight of 608.64 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate is sourced from PubChem (CID 44584463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).