[(1R,4S,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-6-(3,4-dihydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-10-yl] benzoate

C36H50O7 — CID 15542439

IUPAC[(1R,4S,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-6-(3,4-dihydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-10-yl] benzoate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=C[C@@H]5O[C@H](CCC(C)(O)CO)[C@@H](C)[C@@H]5[C@@]4(C)[C@@H](OC(=O)c4ccccc4)C[C@@H]32)C1
InChIInChI=1S/C36H50O7/c1-21-29(14-15-34(3,40)20-37)42-30-18-28-26-12-11-24-17-25(41-22(2)38)13-16-35(24,4)27(26)19-31(36(28,5)32(21)30)43-33(39)23-9-7-6-8-10-23/h6-10,18,21,24-27,29-32,37,40H,11-17,19-20H2,1-5H3/t21-,24+,25+,26-,27+,29-,30+,31+,32+,34?,35+,36-/m1/s1
InChIKeyQZPVPHHJLPFXHO-MCSQGPKBSA-N
MW594.79 g/mol
LogP5.87
Rot. Bonds7

About [(1R,4S,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-6-(3,4-dihydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-10-yl] benzoate

[(1R,4S,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-6-(3,4-dihydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-10-yl] benzoate (PubChem CID 15542439) has the molecular formula C36H50O7 and a molecular weight of 594.79 g/mol. Its IUPAC name is [(1R,4S,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-6-(3,4-dihydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-10-yl] benzoate.

Molecular Properties

Compound Name[(1R,4S,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-6-(3,4-dihydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-10-yl] benzoate
PubChem CID15542439
Molecular FormulaC36H50O7
Molecular Weight594.79 g/mol
Exact Mass594.36
IUPAC Name[(1R,4S,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-6-(3,4-dihydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-10-yl] benzoate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=C[C@@H]5O[C@H](CCC(C)(O)CO)[C@@H](C)[C@@H]5[C@@]4(C)[C@@H](OC(=O)c4ccccc4)C[C@@H]32)C1
InChIInChI=1S/C36H50O7/c1-21-29(14-15-34(3,40)20-37)42-30-18-28-26-12-11-24-17-25(41-22(2)38)13-16-35(24,4)27(26)19-31(36(28,5)32(21)30)43-33(39)23-9-7-6-8-10-23/h6-10,18,21,24-27,29-32,37,40H,11-17,19-20H2,1-5H3/t21-,24+,25+,26-,27+,29-,30+,31+,32+,34?,35+,36-/m1/s1
InChIKeyQZPVPHHJLPFXHO-MCSQGPKBSA-N
XLogP5.87
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.79
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,4S,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-6-(3,4-dihydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-10-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-6-(3,4-dihydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-10-yl] benzoate?
The IUPAC name of [(1R,4S,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-6-(3,4-dihydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-10-yl] benzoate (CID 15542439) is [(1R,4S,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-6-(3,4-dihydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-10-yl] benzoate.
What is the SMILES notation for [(1R,4S,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-6-(3,4-dihydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-10-yl] benzoate?
The canonical SMILES for [(1R,4S,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-6-(3,4-dihydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-10-yl] benzoate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=C[C@@H]5O[C@H](CCC(C)(O)CO)[C@@H](C)[C@@H]5[C@@]4(C)[C@@H](OC(=O)c4ccccc4)C[C@@H]32)C1.
What is the InChIKey of [(1R,4S,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-6-(3,4-dihydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-10-yl] benzoate?
The InChIKey is QZPVPHHJLPFXHO-MCSQGPKBSA-N. The full InChI is InChI=1S/C36H50O7/c1-21-29(14-15-34(3,40)20-37)42-30-18-28-26-12-11-24-17-25(41-22(2)38)13-16-35(24,4)27(26)19-31(36(28,5)32(21)30)43-33(39)23-9-7-6-8-10-23/h6-10,18,21,24-27,29-32,37,40H,11-17,19-20H2,1-5H3/t21-,24+,25+,26-,27+,29-,30+,31+,32+,34?,35+,36-/m1/s1.
What are the key properties of [(1R,4S,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-6-(3,4-dihydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-10-yl] benzoate?
[(1R,4S,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-6-(3,4-dihydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-10-yl] benzoate has a molecular weight of 594.79 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-6-(3,4-dihydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-10-yl] benzoate is sourced from PubChem (CID 15542439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).