[(1S,2S,3S,4R,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate

C31H36O11 — CID 163092232

IUPAC[(1S,2S,3S,4R,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate
SMILESCC(=O)OC[C@@]12[C@@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@@H]1[C@H](OC(=O)c1ccccc1)[C@]13CCC(C)=C1[C@@]2(O)C(=O)OC3(C)C
InChIInChI=1S/C31H36O11/c1-16-11-12-28-22(16)31(37,26(36)42-27(28,4)5)29(14-38-17(2)32)20(34)13-21-30(15-39-21,41-18(3)33)23(29)24(28)40-25(35)19-9-7-6-8-10-19/h6-10,20-21,23-24,34,37H,11-15H2,1-5H3/t20-,21+,23+,24-,28-,29+,30+,31+/m0/s1
InChIKeyGISHCNFJVUJUHA-LSVQKIOXSA-N
MW584.62 g/mol
LogP2.02
Rot. Bonds5

About [(1S,2S,3S,4R,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate

[(1S,2S,3S,4R,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate (PubChem CID 163092232) has the molecular formula C31H36O11 and a molecular weight of 584.62 g/mol. Its IUPAC name is [(1S,2S,3S,4R,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate
PubChem CID163092232
Molecular FormulaC31H36O11
Molecular Weight584.62 g/mol
Exact Mass584.23
IUPAC Name[(1S,2S,3S,4R,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate
SMILESCC(=O)OC[C@@]12[C@@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@@H]1[C@H](OC(=O)c1ccccc1)[C@]13CCC(C)=C1[C@@]2(O)C(=O)OC3(C)C
InChIInChI=1S/C31H36O11/c1-16-11-12-28-22(16)31(37,26(36)42-27(28,4)5)29(14-38-17(2)32)20(34)13-21-30(15-39-21,41-18(3)33)23(29)24(28)40-25(35)19-9-7-6-8-10-19/h6-10,20-21,23-24,34,37H,11-15H2,1-5H3/t20-,21+,23+,24-,28-,29+,30+,31+/m0/s1
InChIKeyGISHCNFJVUJUHA-LSVQKIOXSA-N
XLogP2.02
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 52.02
H-Bond Donors ≤ 52
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,3S,4R,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,5S,7S,8S,9S)-4-(acetyloxymethyl)-4,5,7,9-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-2-yl] benzoate
CID 11157019
[(1S,2S,4S,7R,9S,10S,11R,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate
CID 21458065
[4,5,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-2-yl] benzoate
CID 73323574
[(2S,4S,10R)-4-acetyloxy-1,9-dihydroxy-12-(hydroxymethyl)-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163569141
(4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl) benzoate
CID 75220890
[(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163098088
[(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate
CID 162906870
[(1R,2S,3R,4S,7S,9S,10R,12R,15R,16S)-4-acetyloxy-1,9,12,15,16-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 162964655
[(2S,3S,5S,8R,9R,10R,11S,13R,16S)-16-acetyloxy-10-(acetyloxymethyl)-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
CID 162844526
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 25199956
[(2S,3S,9S,10S,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163285153
[(1S,2S,3R,4S,7R,9R,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 129012168

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3S,4R,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate (CID 163092232) is [(1S,2S,3S,4R,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3S,4R,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3S,4R,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate is CC(=O)OC[C@@]12[C@@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@@H]1[C@H](OC(=O)c1ccccc1)[C@]13CCC(C)=C1[C@@]2(O)C(=O)OC3(C)C.
What is the InChIKey of [(1S,2S,3S,4R,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate?
The InChIKey is GISHCNFJVUJUHA-LSVQKIOXSA-N. The full InChI is InChI=1S/C31H36O11/c1-16-11-12-28-22(16)31(37,26(36)42-27(28,4)5)29(14-38-17(2)32)20(34)13-21-30(15-39-21,41-18(3)33)23(29)24(28)40-25(35)19-9-7-6-8-10-19/h6-10,20-21,23-24,34,37H,11-15H2,1-5H3/t20-,21+,23+,24-,28-,29+,30+,31+/m0/s1.
What are the key properties of [(1S,2S,3S,4R,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate?
[(1S,2S,3S,4R,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate has a molecular weight of 584.62 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate is sourced from PubChem (CID 163092232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).