[(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

C33H42O11 — CID 100991413

IUPAC[(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
SMILESC=C1[C@@H](O)C[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C33H42O11/c1-16-22(37)14-24(44-30(39)21-12-10-9-11-13-21)32(8)26(16)28(42-19(4)35)33(40)15-23(38)17(2)25(31(33,6)7)27(41-18(3)34)29(32)43-20(5)36/h9-13,22-24,26-29,37-38,40H,1,14-15H2,2-8H3/t22-,23-,24-,26-,27+,28-,29-,32+,33+/m0/s1
InChIKeyZDWLALGTXWZOEY-NVBNRKAUSA-N
MW614.69 g/mol
LogP2.80
Rot. Bonds5

About [(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

[(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (PubChem CID 100991413) has the molecular formula C33H42O11 and a molecular weight of 614.69 g/mol. Its IUPAC name is [(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
PubChem CID100991413
Molecular FormulaC33H42O11
Molecular Weight614.69 g/mol
Exact Mass614.27
IUPAC Name[(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
SMILESC=C1[C@@H](O)C[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C33H42O11/c1-16-22(37)14-24(44-30(39)21-12-10-9-11-13-21)32(8)26(16)28(42-19(4)35)33(40)15-23(38)17(2)25(31(33,6)7)27(41-18(3)34)29(32)43-20(5)36/h9-13,22-24,26-29,37-38,40H,1,14-15H2,2-8H3/t22-,23-,24-,26-,27+,28-,29-,32+,33+/m0/s1
InChIKeyZDWLALGTXWZOEY-NVBNRKAUSA-N
XLogP2.80
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate with MolForge

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Related Compounds

[2,6,10-triacetyloxy-4,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
CID 78384645
[(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,6,10-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
CID 10462754
[(4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,6,10-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
CID 5321679
[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',9',10'-tetraacetyloxy-1',13'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
CID 5321730
[(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
CID 102146273
[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2-hydroxy-8-[(2S)-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
CID 11399823
[(1S,2S,4S,7R,9S,10R,11S,12R,15S)-4,12-diacetyloxy-1,11,15-trihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 12986639
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-1,11,15-trihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10078456
[(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 56968586
[(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158090359
[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
CID 5321681
[(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
CID 100915153

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The IUPAC name of [(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (CID 100991413) is [(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.
What is the SMILES notation for [(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The canonical SMILES for [(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is C=C1[C@@H](O)C[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The InChIKey is ZDWLALGTXWZOEY-NVBNRKAUSA-N. The full InChI is InChI=1S/C33H42O11/c1-16-22(37)14-24(44-30(39)21-12-10-9-11-13-21)32(8)26(16)28(42-19(4)35)33(40)15-23(38)17(2)25(31(33,6)7)27(41-18(3)34)29(32)43-20(5)36/h9-13,22-24,26-29,37-38,40H,1,14-15H2,2-8H3/t22-,23-,24-,26-,27+,28-,29-,32+,33+/m0/s1.
What are the key properties of [(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
[(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate has a molecular weight of 614.69 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is sourced from PubChem (CID 100991413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).