[(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate

C37H44O14 — CID 6326132

IUPAC[(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@]3(O)C4(C)CO[C@]3(C)C(=O)C[C@H]4[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C37H44O14/c1-19-26(51-29(43)14-13-24-11-9-8-10-12-24)16-28(48-21(3)39)36(18-46-20(2)38)30(19)31(49-22(4)40)25-15-27(42)35(7)37(45,34(25,6)17-47-35)32(44)33(36)50-23(5)41/h8-14,25-26,28,30-33,44-45H,1,15-18H2,2-7H3/b14-13+/t25-,26-,28-,30-,31+,32-,33-,34?,35+,36+,37-/m0/s1
InChIKeyVWSUJEGUHSFZDW-YVIIILJTSA-N
MW712.75 g/mol
LogP2.02
Rot. Bonds8

About [(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate

[(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate (PubChem CID 6326132) has the molecular formula C37H44O14 and a molecular weight of 712.75 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate
PubChem CID6326132
Molecular FormulaC37H44O14
Molecular Weight712.75 g/mol
Exact Mass712.27
IUPAC Name[(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@]3(O)C4(C)CO[C@]3(C)C(=O)C[C@H]4[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C37H44O14/c1-19-26(51-29(43)14-13-24-11-9-8-10-12-24)16-28(48-21(3)39)36(18-46-20(2)38)30(19)31(49-22(4)40)25-15-27(42)35(7)37(45,34(25,6)17-47-35)32(44)33(36)50-23(5)41/h8-14,25-26,28,30-33,44-45H,1,15-18H2,2-7H3/b14-13+/t25-,26-,28-,30-,31+,32-,33-,34?,35+,36+,37-/m0/s1
InChIKeyVWSUJEGUHSFZDW-YVIIILJTSA-N
XLogP2.02
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.75
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

[(1S,2R,3R,4R,5R,6S,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] 3-phenylprop-2-enoate
CID 162950945
[(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate
CID 163102999
[(1S,2R,3R,4R,5R,6S,8S,10R,11S,12R,15R)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate
CID 162838200
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,6,11-triacetyloxy-4-benzoyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate
CID 163030499
[(1R,2S,3R,4S,5S,7S,9R,10R,11R,14S)-3,5,10-triacetyloxy-2-hydroxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl] (E)-3-phenylprop-2-enoate
CID 163188680
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15R)-3,4,6,11-tetraacetyloxy-8-[(2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoyl]oxy-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate
CID 101117773
(2,7,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) (E)-3-phenylprop-2-enoate
CID 14466615
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,8,11,14-hexaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-13-en-5-yl]methyl benzoate
CID 46872473
[(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (3R)-3-(dimethylamino)-3-phenylpropanoate
CID 11285620
[(1R,2S,3R,4R,7S,9R,10R,11R,14R)-2,3,10-triacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl] (E)-3-phenylprop-2-enoate
CID 100991635
(2,3,10-triacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl) 3-phenylprop-2-enoate
CID 85448809
[(1S,2S,5S,6S,7R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
CID 11398844

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate (CID 6326132) is [(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate is C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@]3(O)C4(C)CO[C@]3(C)C(=O)C[C@H]4[C@@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is VWSUJEGUHSFZDW-YVIIILJTSA-N. The full InChI is InChI=1S/C37H44O14/c1-19-26(51-29(43)14-13-24-11-9-8-10-12-24)16-28(48-21(3)39)36(18-46-20(2)38)30(19)31(49-22(4)40)25-15-27(42)35(7)37(45,34(25,6)17-47-35)32(44)33(36)50-23(5)41/h8-14,25-26,28,30-33,44-45H,1,15-18H2,2-7H3/b14-13+/t25-,26-,28-,30-,31+,32-,33-,34?,35+,36+,37-/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate?
[(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 712.75 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6326132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).