(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

C39H44O13 — CID 162847408

IUPAC(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
SMILESC=C1C(OC(=O)c2ccccc2)C(O)C(=O)C(C)(C)C2CC2C(C)C(=O)C2(OC(C)=O)C(C1OC(=O)c1ccccc1)C(OC(C)=O)C(C)(O)C2O
InChIInChI=1S/C39H44O13/c1-19-25-18-26(25)37(5,6)32(44)28(42)30(51-35(46)24-16-12-9-13-17-24)20(2)29(50-34(45)23-14-10-8-11-15-23)27-33(49-21(3)40)38(7,48)36(47)39(27,31(19)43)52-22(4)41/h8-17,19,25-30,33,36,42,47-48H,2,18H2,1,3-7H3
InChIKeyGATXMSFAHDGZNZ-UHFFFAOYSA-N
MW720.77 g/mol
LogP2.78
Rot. Bonds6

About (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

(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 (PubChem CID 162847408) has the molecular formula C39H44O13 and a molecular weight of 720.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162847408
Molecular FormulaC39H44O13
Molecular Weight720.77 g/mol
Exact Mass720.28
IUPAC Name(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
SMILESC=C1C(OC(=O)c2ccccc2)C(O)C(=O)C(C)(C)C2CC2C(C)C(=O)C2(OC(C)=O)C(C1OC(=O)c1ccccc1)C(OC(C)=O)C(C)(O)C2O
InChIInChI=1S/C39H44O13/c1-19-25-18-26(25)37(5,6)32(44)28(42)30(51-35(46)24-16-12-9-13-17-24)20(2)29(50-34(45)23-14-10-8-11-15-23)27-33(49-21(3)40)38(7,48)36(47)39(27,31(19)43)52-22(4)41/h8-17,19,25-30,33,36,42,47-48H,2,18H2,1,3-7H3
InChIKeyGATXMSFAHDGZNZ-UHFFFAOYSA-N
XLogP2.78
TPSA200.03 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.77
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[1-acetyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-10,12-bis(phenylmethoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-14-yl] acetate
CID 10462346
[(1R,2R,3aR,5R,6E,10R,11S,13R)-1,3a,10,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
CID 102339563
[(1S,2S,3aR,5S,6Z,9S,10S,11S,13R,13aR)-1,3a,9,10,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
CID 102017565
[(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 163004863
[(1S,2S,3aR,5R,10R,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] benzoate
CID 163069564
[(1S,3R,4S,6S,8S,9S,10S,12R,13R,14S,15R)-1,10,12,14-tetraacetyloxy-8-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] benzoate
CID 163032434
[(1S,3R,4S,6R,8S,9S,10S,12R,13R,14S,15R)-1,10,12,14-tetraacetyloxy-8-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] benzoate
CID 163032439
[(1R,3S,4R,6R,8R,9S,10R,12R,13R,14R,15S)-1,10,12,14-tetraacetyloxy-8-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] benzoate
CID 163032435
[(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
[(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate
CID 163087291
[(1R,2R,3aR,5S,6Z,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate
CID 102017567
[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 155555831

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(OC(=O)c2ccccc2)C(O)C(=O)C(C)(C)C2CC2C(C)C(=O)C2(OC(C)=O)C(C1OC(=O)c1ccccc1)C(OC(C)=O)C(C)(O)C2O.
What is the InChIKey of (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?
The InChIKey is GATXMSFAHDGZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44O13/c1-19-25-18-26(25)37(5,6)32(44)28(42)30(51-35(46)24-16-12-9-13-17-24)20(2)29(50-34(45)23-14-10-8-11-15-23)27-33(49-21(3)40)38(7,48)36(47)39(27,31(19)43)52-22(4)41/h8-17,19,25-30,33,36,42,47-48H,2,18H2,1,3-7H3.
What are the key properties of (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?
(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 has a molecular weight of 720.77 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162847408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).