[(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate

C34H52O9 — CID 102147355

IUPAC[(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate
SMILESCCC1C/C=C(C)/C=C(\C)C(O[C@@H]2OC(C)(C)[C@H](OC(C)=O)[C@H](O)[C@@H]2O)C(CC)/C=C(\C)C(O)C/C=C\C=C(/C)C(=O)O1
InChIInChI=1S/C34H52O9/c1-10-25-19-22(5)27(36)15-13-12-14-21(4)32(39)41-26(11-2)17-16-20(3)18-23(6)30(25)42-33-29(38)28(37)31(40-24(7)35)34(8,9)43-33/h12-14,16,18-19,25-31,33,36-38H,10-11,15,17H2,1-9H3/b13-12-,20-16+,21-14+,22-19+,23-18+/t25?,26?,27?,28-,29+,30?,31-,33-/m1/s1
InChIKeyXUIZTHTZQXQZGN-LHXYLVPQSA-N
MW604.78 g/mol
LogP5.00
Rot. Bonds5

About [(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate

[(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate (PubChem CID 102147355) has the molecular formula C34H52O9 and a molecular weight of 604.78 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate
PubChem CID102147355
Molecular FormulaC34H52O9
Molecular Weight604.78 g/mol
Exact Mass604.36
IUPAC Name[(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate
SMILESCCC1C/C=C(C)/C=C(\C)C(O[C@@H]2OC(C)(C)[C@H](OC(C)=O)[C@H](O)[C@@H]2O)C(CC)/C=C(\C)C(O)C/C=C\C=C(/C)C(=O)O1
InChIInChI=1S/C34H52O9/c1-10-25-19-22(5)27(36)15-13-12-14-21(4)32(39)41-26(11-2)17-16-20(3)18-23(6)30(25)42-33-29(38)28(37)31(40-24(7)35)34(8,9)43-33/h12-14,16,18-19,25-31,33,36-38H,10-11,15,17H2,1-9H3/b13-12-,20-16+,21-14+,22-19+,23-18+/t25?,26?,27?,28-,29+,30?,31-,33-/m1/s1
InChIKeyXUIZTHTZQXQZGN-LHXYLVPQSA-N
XLogP5.00
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate (CID 102147355) is [(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate is CCC1C/C=C(C)/C=C(\C)C(O[C@@H]2OC(C)(C)[C@H](OC(C)=O)[C@H](O)[C@@H]2O)C(CC)/C=C(\C)C(O)C/C=C\C=C(/C)C(=O)O1.
What is the InChIKey of [(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate?
The InChIKey is XUIZTHTZQXQZGN-LHXYLVPQSA-N. The full InChI is InChI=1S/C34H52O9/c1-10-25-19-22(5)27(36)15-13-12-14-21(4)32(39)41-26(11-2)17-16-20(3)18-23(6)30(25)42-33-29(38)28(37)31(40-24(7)35)34(8,9)43-33/h12-14,16,18-19,25-31,33,36-38H,10-11,15,17H2,1-9H3/b13-12-,20-16+,21-14+,22-19+,23-18+/t25?,26?,27?,28-,29+,30?,31-,33-/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate?
[(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate has a molecular weight of 604.78 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 102147355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).