[(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate

C37H46O14 — CID 124928797

IUPAC[(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
SMILESCC(=O)OCC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)[C@@]1(OC(C)=O)C[C@H]1C(=O)C(C)(C)C[C@@H]12
InChIInChI=1S/C37H46O14/c1-18-14-36(45)27(28(18)50-31(44)23-12-10-9-11-13-23)30(49-26(42)17-46-19(2)38)37(51-22(5)41)15-24-25(16-34(6,7)29(24)43)35(8,32(36)47-20(3)39)33(37)48-21(4)40/h9-13,18,24-25,27-28,30,32-33,45H,14-17H2,1-8H3/t18-,24+,25-,27+,28-,30+,32+,33-,35-,36+,37+/m0/s1
InChIKeyGVQACOLUOBLBLO-MQERBXLJSA-N
MW714.76 g/mol
LogP2.89
Rot. Bonds8

About [(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate

[(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate (PubChem CID 124928797) has the molecular formula C37H46O14 and a molecular weight of 714.76 g/mol. Its IUPAC name is [(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
PubChem CID124928797
Molecular FormulaC37H46O14
Molecular Weight714.76 g/mol
Exact Mass714.29
IUPAC Name[(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
SMILESCC(=O)OCC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)[C@@]1(OC(C)=O)C[C@H]1C(=O)C(C)(C)C[C@@H]12
InChIInChI=1S/C37H46O14/c1-18-14-36(45)27(28(18)50-31(44)23-12-10-9-11-13-23)30(49-26(42)17-46-19(2)38)37(51-22(5)41)15-24-25(16-34(6,7)29(24)43)35(8,32(36)47-20(3)39)33(37)48-21(4)40/h9-13,18,24-25,27-28,30,32-33,45H,14-17H2,1-8H3/t18-,24+,25-,27+,28-,30+,32+,33-,35-,36+,37+/m0/s1
InChIKeyGVQACOLUOBLBLO-MQERBXLJSA-N
XLogP2.89
TPSA195.10 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.76
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate with MolForge

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Related Compounds

[(1S,2R,3R,4S,5S,7R,8R,9S,10S,14R,16R)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
CID 129361440
[1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
CID 3766351
[(1R,2R,3R,4S,5S,7R,8S,9S,10S,14R,16S)-1,16-diacetyloxy-2-(2-acetyloxyacetyl)oxy-7,8,9-trihydroxy-5,12,12-trimethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
CID 164626134
[(1R,2R,3R,4S,5S,7R,8S,9R,11S)-1,2,8,11,16-pentaacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadec-10(14)-enyl] benzoate
CID 5275791
[(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate
CID 162929513
[(1R,2R,3R,4S,5S,7R,8R,9R,11S,16R)-2,8,11,16-tetraacetyloxy-1,7-dihydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadec-10(14)-enyl] benzoate
CID 102387706
[(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate
CID 163028139
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-4,7,15-triacetyloxy-1-(acetyloxymethyl)-9-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
CID 134731880
[(1S,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-tricyclo[11.2.1.02,6]hexadecanyl] benzoate
CID 162828291
[(1S,2S,3aR,4R,5R,6E,10R,11S,13aR)-11,13-diacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 163126888
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-1,9,15-triacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
CID 100942069
[(1R,3Z,5R,7S,9Z,11R,12R,13S,14S)-1,11-diacetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate
CID 134715231

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate?
The IUPAC name of [(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate (CID 124928797) is [(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate.
What is the SMILES notation for [(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate?
The canonical SMILES for [(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate is CC(=O)OCC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)[C@@]1(OC(C)=O)C[C@H]1C(=O)C(C)(C)C[C@@H]12.
What is the InChIKey of [(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate?
The InChIKey is GVQACOLUOBLBLO-MQERBXLJSA-N. The full InChI is InChI=1S/C37H46O14/c1-18-14-36(45)27(28(18)50-31(44)23-12-10-9-11-13-23)30(49-26(42)17-46-19(2)38)37(51-22(5)41)15-24-25(16-34(6,7)29(24)43)35(8,32(36)47-20(3)39)33(37)48-21(4)40/h9-13,18,24-25,27-28,30,32-33,45H,14-17H2,1-8H3/t18-,24+,25-,27+,28-,30+,32+,33-,35-,36+,37+/m0/s1.
What are the key properties of [(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate?
[(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate has a molecular weight of 714.76 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate is sourced from PubChem (CID 124928797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).