[(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

C26H36O11 — CID 14866182

IUPAC[(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
SMILESC=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(O)[C@@]4(C)CO[C@]3(C)C(=O)C[C@H]4[C@@H](O)[C@H]12
InChIInChI=1S/C26H36O11/c1-11-16(30)9-18(35-12(2)27)24(6)19(11)20(32)15-8-17(31)25(7)26(33,23(15,5)10-34-25)22(37-14(4)29)21(24)36-13(3)28/h15-16,18-22,30,32-33H,1,8-10H2,2-7H3/t15-,16-,18-,19-,20+,21-,22-,23-,24+,25+,26-/m0/s1
InChIKeyHOVZKJLKUYBNDD-DELXVENHSA-N
MW524.56 g/mol
LogP0.21
Rot. Bonds3

About [(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

[(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 (PubChem CID 14866182) has the molecular formula C26H36O11 and a molecular weight of 524.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID14866182
Molecular FormulaC26H36O11
Molecular Weight524.56 g/mol
Exact Mass524.23
IUPAC Name[(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
SMILESC=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(O)[C@@]4(C)CO[C@]3(C)C(=O)C[C@H]4[C@@H](O)[C@H]12
InChIInChI=1S/C26H36O11/c1-11-16(30)9-18(35-12(2)27)24(6)19(11)20(32)15-8-17(31)25(7)26(33,23(15,5)10-34-25)22(37-14(4)29)21(24)36-13(3)28/h15-16,18-22,30,32-33H,1,8-10H2,2-7H3/t15-,16-,18-,19-,20+,21-,22-,23-,24+,25+,26-/m0/s1
InChIKeyHOVZKJLKUYBNDD-DELXVENHSA-N
XLogP0.21
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 50.21
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 [(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 with MolForge

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Related Compounds

[(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,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,2R,3R,6S,9R,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,10,11-trihydroxy-6,9,13-trimethyl-5,12-dioxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate
CID 163068826
[(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,9,13-triacetyloxy-5,10,11-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate
CID 163037168
(2,5,7,9-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78201088
[(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
[(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
[(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
(2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate
CID 74323417
[9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 162841132
[(2S,4R,5R,5aR,6R,8R,9aR,10S,10aS)-2,5,10-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[f]azulen-6-yl] acetate
CID 162982511
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(O)[C@@]4(C)CO[C@]3(C)C(=O)C[C@H]4[C@@H](O)[C@H]12.
What is the InChIKey of [(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?
The InChIKey is HOVZKJLKUYBNDD-DELXVENHSA-N. The full InChI is InChI=1S/C26H36O11/c1-11-16(30)9-18(35-12(2)27)24(6)19(11)20(32)15-8-17(31)25(7)26(33,23(15,5)10-34-25)22(37-14(4)29)21(24)36-13(3)28/h15-16,18-22,30,32-33H,1,8-10H2,2-7H3/t15-,16-,18-,19-,20+,21-,22-,23-,24+,25+,26-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 524.56 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 14866182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).