[(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

C34H42O14 — CID 164626134

IUPAC[(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
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](O)[C@]2(O)[C@H](OC(C)=O)[C@@]1(OC(C)=O)C[C@H]1C(=O)C(C)(C)C[C@@H]12
InChIInChI=1S/C34H42O14/c1-16-12-32(42)24(25(16)47-28(40)20-10-8-7-9-11-20)27(46-23(38)15-44-17(2)35)33(48-19(4)37)13-21-22(14-31(5,6)26(21)39)34(43,29(32)41)30(33)45-18(3)36/h7-11,16,21-22,24-25,27,29-30,41-43H,12-15H2,1-6H3/t16-,21+,22-,24+,25-,27+,29-,30+,32+,33+,34-/m0/s1
InChIKeyWOTFXZGAKKCNHR-JSBMQLMYSA-N
MW674.70 g/mol
LogP1.05
Rot. Bonds7

About [(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

[(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 (PubChem CID 164626134) has the molecular formula C34H42O14 and a molecular weight of 674.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID164626134
Molecular FormulaC34H42O14
Molecular Weight674.70 g/mol
Exact Mass674.26
IUPAC Name[(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
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](O)[C@]2(O)[C@H](OC(C)=O)[C@@]1(OC(C)=O)C[C@H]1C(=O)C(C)(C)C[C@@H]12
InChIInChI=1S/C34H42O14/c1-16-12-32(42)24(25(16)47-28(40)20-10-8-7-9-11-20)27(46-23(38)15-44-17(2)35)33(48-19(4)37)13-21-22(14-31(5,6)26(21)39)34(43,29(32)41)30(33)45-18(3)36/h7-11,16,21-22,24-25,27,29-30,41-43H,12-15H2,1-6H3/t16-,21+,22-,24+,25-,27+,29-,30+,32+,33+,34-/m0/s1
InChIKeyWOTFXZGAKKCNHR-JSBMQLMYSA-N
XLogP1.05
TPSA209.26 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.70
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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,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
[(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
[(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,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
(1,14-diacetyloxy-10-benzoyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-12-tricyclo[11.3.0.04,6]hexadecanyl) benzoate
CID 162847408
[(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
[(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
[(1R,3R,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadecanyl] benzoate
CID 164616204

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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](O)[C@]2(O)[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,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?
The InChIKey is WOTFXZGAKKCNHR-JSBMQLMYSA-N. The full InChI is InChI=1S/C34H42O14/c1-16-12-32(42)24(25(16)47-28(40)20-10-8-7-9-11-20)27(46-23(38)15-44-17(2)35)33(48-19(4)37)13-21-22(14-31(5,6)26(21)39)34(43,29(32)41)30(33)45-18(3)36/h7-11,16,21-22,24-25,27,29-30,41-43H,12-15H2,1-6H3/t16-,21+,22-,24+,25-,27+,29-,30+,32+,33+,34-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 674.70 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 164626134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).