[(5S,9S,11Z,13R,14S)-20-(2,3-dihydroxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate

C34H42O11 — CID 173478225

IUPAC[(5S,9S,11Z,13R,14S)-20-(2,3-dihydroxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
SMILESCOCOc1cc(OCC(O)CO)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C34H42O11/c1-21-14-15-27(43-32(37)23-10-7-6-8-11-23)31-28(44-34(3,4)45-31)13-9-12-24-16-26(40-19-25(36)18-35)17-29(41-20-39-5)30(24)33(38)42-22(21)2/h6-12,14-17,21-22,25,27-28,31,35-36H,13,18-20H2,1-5H3/b12-9?,15-14-/t21-,22+,25?,27?,28+,31-/m1/s1
InChIKeyGIIZYTWMWVLWJC-BSWDSNGISA-N
MW626.70 g/mol
LogP4.30
Rot. Bonds9

About [(5S,9S,11Z,13R,14S)-20-(2,3-dihydroxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate

[(5S,9S,11Z,13R,14S)-20-(2,3-dihydroxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate (PubChem CID 173478225) has the molecular formula C34H42O11 and a molecular weight of 626.70 g/mol. Its IUPAC name is [(5S,9S,11Z,13R,14S)-20-(2,3-dihydroxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate.

Molecular Properties

Compound Name[(5S,9S,11Z,13R,14S)-20-(2,3-dihydroxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
PubChem CID173478225
Molecular FormulaC34H42O11
Molecular Weight626.70 g/mol
Exact Mass626.27
IUPAC Name[(5S,9S,11Z,13R,14S)-20-(2,3-dihydroxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
SMILESCOCOc1cc(OCC(O)CO)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C34H42O11/c1-21-14-15-27(43-32(37)23-10-7-6-8-11-23)31-28(44-34(3,4)45-31)13-9-12-24-16-26(40-19-25(36)18-35)17-29(41-20-39-5)30(24)33(38)42-22(21)2/h6-12,14-17,21-22,25,27-28,31,35-36H,13,18-20H2,1-5H3/b12-9?,15-14-/t21-,22+,25?,27?,28+,31-/m1/s1
InChIKeyGIIZYTWMWVLWJC-BSWDSNGISA-N
XLogP4.30
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.70
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(5S,9S,11Z,13R,14S)-20-(2,3-dihydroxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,9S,11Z,13R,14S)-20-(2,3-dihydroxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?
The IUPAC name of [(5S,9S,11Z,13R,14S)-20-(2,3-dihydroxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate (CID 173478225) is [(5S,9S,11Z,13R,14S)-20-(2,3-dihydroxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate.
What is the SMILES notation for [(5S,9S,11Z,13R,14S)-20-(2,3-dihydroxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?
The canonical SMILES for [(5S,9S,11Z,13R,14S)-20-(2,3-dihydroxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate is COCOc1cc(OCC(O)CO)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CC=C2.
What is the InChIKey of [(5S,9S,11Z,13R,14S)-20-(2,3-dihydroxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?
The InChIKey is GIIZYTWMWVLWJC-BSWDSNGISA-N. The full InChI is InChI=1S/C34H42O11/c1-21-14-15-27(43-32(37)23-10-7-6-8-11-23)31-28(44-34(3,4)45-31)13-9-12-24-16-26(40-19-25(36)18-35)17-29(41-20-39-5)30(24)33(38)42-22(21)2/h6-12,14-17,21-22,25,27-28,31,35-36H,13,18-20H2,1-5H3/b12-9?,15-14-/t21-,22+,25?,27?,28+,31-/m1/s1.
What are the key properties of [(5S,9S,11Z,13R,14S)-20-(2,3-dihydroxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?
[(5S,9S,11Z,13R,14S)-20-(2,3-dihydroxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate has a molecular weight of 626.70 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,9S,11Z,13R,14S)-20-(2,3-dihydroxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate is sourced from PubChem (CID 173478225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).