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

C35H44O13 — CID 133053890

IUPAC[(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
SMILESCC(=O)O[C@H]1[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@@H](OC(=O)CO)[C@]2(OC(C)=O)C[C@H]3C(=O)C(C)(C)C[C@@H]3[C@@]1(C)[C@H]2OC(C)=O
InChIInChI=1S/C35H44O13/c1-17-13-34(43)25(26(17)47-29(42)21-11-9-8-10-12-21)28(46-24(40)16-36)35(48-20(4)39)14-22-23(15-32(5,6)27(22)41)33(7,30(34)44-18(2)37)31(35)45-19(3)38/h8-12,17,22-23,25-26,28,30-31,36,43H,13-16H2,1-7H3/t17-,22+,23-,25+,26-,28+,30+,31+,33+,34+,35+/m0/s1
InChIKeyXIZUZZXWYLTRAC-BSCNZNARSA-N
MW672.72 g/mol
LogP2.32
Rot. Bonds7

About [(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-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,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate (PubChem CID 133053890) has the molecular formula C35H44O13 and a molecular weight of 672.72 g/mol. Its IUPAC name is [(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-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,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
PubChem CID133053890
Molecular FormulaC35H44O13
Molecular Weight672.72 g/mol
Exact Mass672.28
IUPAC Name[(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
SMILESCC(=O)O[C@H]1[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@@H](OC(=O)CO)[C@]2(OC(C)=O)C[C@H]3C(=O)C(C)(C)C[C@@H]3[C@@]1(C)[C@H]2OC(C)=O
InChIInChI=1S/C35H44O13/c1-17-13-34(43)25(26(17)47-29(42)21-11-9-8-10-12-21)28(46-24(40)16-36)35(48-20(4)39)14-22-23(15-32(5,6)27(22)41)33(7,30(34)44-18(2)37)31(35)45-19(3)38/h8-12,17,22-23,25-26,28,30-31,36,43H,13-16H2,1-7H3/t17-,22+,23-,25+,26-,28+,30+,31+,33+,34+,35+/m0/s1
InChIKeyXIZUZZXWYLTRAC-BSCNZNARSA-N
XLogP2.32
TPSA189.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.72
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-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,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate (CID 133053890) is [(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-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,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-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,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate is CC(=O)O[C@H]1[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@@H](OC(=O)CO)[C@]2(OC(C)=O)C[C@H]3C(=O)C(C)(C)C[C@@H]3[C@@]1(C)[C@H]2OC(C)=O.
What is the InChIKey of [(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate?
The InChIKey is XIZUZZXWYLTRAC-BSCNZNARSA-N. The full InChI is InChI=1S/C35H44O13/c1-17-13-34(43)25(26(17)47-29(42)21-11-9-8-10-12-21)28(46-24(40)16-36)35(48-20(4)39)14-22-23(15-32(5,6)27(22)41)33(7,30(34)44-18(2)37)31(35)45-19(3)38/h8-12,17,22-23,25-26,28,30-31,36,43H,13-16H2,1-7H3/t17-,22+,23-,25+,26-,28+,30+,31+,33+,34+,35+/m0/s1.
What are the key properties of [(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-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,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate has a molecular weight of 672.72 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate is sourced from PubChem (CID 133053890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).