[(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate

C34H36O10 — CID 46886776

IUPAC[(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate
SMILESC=C(C)[C@@]12OCO[C@@H]1[C@@H]1[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@H]3[C@@]1(Oc1ccccc1)[C@H](C)[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C34H36O10/c1-18(2)33-26(42-29(37)21-11-7-5-8-12-21)20(4)34(43-22-13-9-6-10-14-22)23-15-19(3)25(36)32(23,39)30(38)31(16-35)27(44-31)24(34)28(33)40-17-41-33/h5-15,20,23-24,26-28,30,35,38-39H,1,16-17H2,2-4H3/t20-,23-,24+,26-,27+,28-,30-,31+,32-,33+,34+/m1/s1
InChIKeyRWZIZQFWAANZRA-KUTWFHBRSA-N
MW604.65 g/mol
LogP2.36
Rot. Bonds6

About [(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate

[(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate (PubChem CID 46886776) has the molecular formula C34H36O10 and a molecular weight of 604.65 g/mol. Its IUPAC name is [(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate
PubChem CID46886776
Molecular FormulaC34H36O10
Molecular Weight604.65 g/mol
Exact Mass604.23
IUPAC Name[(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate
SMILESC=C(C)[C@@]12OCO[C@@H]1[C@@H]1[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@H]3[C@@]1(Oc1ccccc1)[C@H](C)[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C34H36O10/c1-18(2)33-26(42-29(37)21-11-7-5-8-12-21)20(4)34(43-22-13-9-6-10-14-22)23-15-19(3)25(36)32(23,39)30(38)31(16-35)27(44-31)24(34)28(33)40-17-41-33/h5-15,20,23-24,26-28,30,35,38-39H,1,16-17H2,2-4H3/t20-,23-,24+,26-,27+,28-,30-,31+,32-,33+,34+/m1/s1
InChIKeyRWZIZQFWAANZRA-KUTWFHBRSA-N
XLogP2.36
TPSA144.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.65
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate?
The IUPAC name of [(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate (CID 46886776) is [(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate.
What is the SMILES notation for [(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate?
The canonical SMILES for [(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate is C=C(C)[C@@]12OCO[C@@H]1[C@@H]1[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@H]3[C@@]1(Oc1ccccc1)[C@H](C)[C@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate?
The InChIKey is RWZIZQFWAANZRA-KUTWFHBRSA-N. The full InChI is InChI=1S/C34H36O10/c1-18(2)33-26(42-29(37)21-11-7-5-8-12-21)20(4)34(43-22-13-9-6-10-14-22)23-15-19(3)25(36)32(23,39)30(38)31(16-35)27(44-31)24(34)28(33)40-17-41-33/h5-15,20,23-24,26-28,30,35,38-39H,1,16-17H2,2-4H3/t20-,23-,24+,26-,27+,28-,30-,31+,32-,33+,34+/m1/s1.
What are the key properties of [(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate?
[(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate has a molecular weight of 604.65 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate is sourced from PubChem (CID 46886776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).