[(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

C40H44O14 — CID 163030499

IUPAC[(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
SMILESC=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@]3(O)[C@@]4(C)CO[C@]3(C)C(=O)C[C@H]4[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C40H44O14/c1-21-28(44)18-30(51-22(2)41)39(20-49-35(46)25-13-9-7-10-14-25)31(21)32(52-23(3)42)27-17-29(45)38(6)40(48,37(27,5)19-50-38)34(53-24(4)43)33(39)54-36(47)26-15-11-8-12-16-26/h7-16,27-28,30-34,44,48H,1,17-20H2,2-6H3/t27-,28-,30-,31-,32+,33-,34-,37-,38+,39+,40-/m0/s1
InChIKeyHHUWBBVYZCIXQS-VLOORWROSA-N
MW748.78 g/mol
LogP2.92
Rot. Bonds8

About [(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

[(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 (PubChem CID 163030499) has the molecular formula C40H44O14 and a molecular weight of 748.78 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163030499
Molecular FormulaC40H44O14
Molecular Weight748.78 g/mol
Exact Mass748.27
IUPAC Name[(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
SMILESC=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@]3(O)[C@@]4(C)CO[C@]3(C)C(=O)C[C@H]4[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C40H44O14/c1-21-28(44)18-30(51-22(2)41)39(20-49-35(46)25-13-9-7-10-14-25)31(21)32(52-23(3)42)27-17-29(45)38(6)40(48,37(27,5)19-50-38)34(53-24(4)43)33(39)54-36(47)26-15-11-8-12-16-26/h7-16,27-28,30-34,44,48H,1,17-20H2,2-6H3/t27-,28-,30-,31-,32+,33-,34-,37-,38+,39+,40-/m0/s1
InChIKeyHHUWBBVYZCIXQS-VLOORWROSA-N
XLogP2.92
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.78
LogP ≤ 52.92
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'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4-diacetyloxy-2,8,11-trihydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-6-yl] acetate
CID 14866182
[(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
[(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
[(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
[(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
CID 101110143
[(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,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
[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
(5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate
CID 73044307

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@]3(O)[C@@]4(C)CO[C@]3(C)C(=O)C[C@H]4[C@@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(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?
The InChIKey is HHUWBBVYZCIXQS-VLOORWROSA-N. The full InChI is InChI=1S/C40H44O14/c1-21-28(44)18-30(51-22(2)41)39(20-49-35(46)25-13-9-7-10-14-25)31(21)32(52-23(3)42)27-17-29(45)38(6)40(48,37(27,5)19-50-38)34(53-24(4)43)33(39)54-36(47)26-15-11-8-12-16-26/h7-16,27-28,30-34,44,48H,1,17-20H2,2-6H3/t27-,28-,30-,31-,32+,33-,34-,37-,38+,39+,40-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 748.78 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163030499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).