[(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13R,15R,16S,18R,19S)-16-benzoyloxy-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate

C41H52O8 — CID 124901702

IUPAC[(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13R,15R,16S,18R,19S)-16-benzoyloxy-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4C[C@H](O)[C@@]5(O)C[C@H](OC(=O)c6ccccc6)[C@H](OC(=O)c6ccccc6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@@H]2C
InChIInChI=1S/C41H52O8/c1-24-15-18-41(46-23-24)25(2)35-31(49-41)20-30-28-19-34(42)40(45)22-33(48-37(44)27-13-9-6-10-14-27)32(47-36(43)26-11-7-5-8-12-26)21-39(40,4)29(28)16-17-38(30,35)3/h5-14,24-25,28-35,42,45H,15-23H2,1-4H3/t24-,25+,28-,29-,30-,31-,32-,33+,34+,35-,38+,39-,40+,41-/m1/s1
InChIKeyACEISPCSJSPBDG-BATZMCPPSA-N
MW672.86 g/mol
LogP6.58
Rot. Bonds4

About [(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13R,15R,16S,18R,19S)-16-benzoyloxy-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate

[(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13R,15R,16S,18R,19S)-16-benzoyloxy-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate (PubChem CID 124901702) has the molecular formula C41H52O8 and a molecular weight of 672.86 g/mol. Its IUPAC name is [(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13R,15R,16S,18R,19S)-16-benzoyloxy-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13R,15R,16S,18R,19S)-16-benzoyloxy-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate
PubChem CID124901702
Molecular FormulaC41H52O8
Molecular Weight672.86 g/mol
Exact Mass672.37
IUPAC Name[(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13R,15R,16S,18R,19S)-16-benzoyloxy-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4C[C@H](O)[C@@]5(O)C[C@H](OC(=O)c6ccccc6)[C@H](OC(=O)c6ccccc6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@@H]2C
InChIInChI=1S/C41H52O8/c1-24-15-18-41(46-23-24)25(2)35-31(49-41)20-30-28-19-34(42)40(45)22-33(48-37(44)27-13-9-6-10-14-27)32(47-36(43)26-11-7-5-8-12-26)21-39(40,4)29(28)16-17-38(30,35)3/h5-14,24-25,28-35,42,45H,15-23H2,1-4H3/t24-,25+,28-,29-,30-,31-,32-,33+,34+,35-,38+,39-,40+,41-/m1/s1
InChIKeyACEISPCSJSPBDG-BATZMCPPSA-N
XLogP6.58
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.86
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13R,15R,16S,18R,19S)-16-benzoyloxy-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13R,15R,16S,18R,19S)-16-benzoyloxy-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate?
The IUPAC name of [(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13R,15R,16S,18R,19S)-16-benzoyloxy-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate (CID 124901702) is [(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13R,15R,16S,18R,19S)-16-benzoyloxy-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate.
What is the SMILES notation for [(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13R,15R,16S,18R,19S)-16-benzoyloxy-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate?
The canonical SMILES for [(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13R,15R,16S,18R,19S)-16-benzoyloxy-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate is C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4C[C@H](O)[C@@]5(O)C[C@H](OC(=O)c6ccccc6)[C@H](OC(=O)c6ccccc6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@@H]2C.
What is the InChIKey of [(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13R,15R,16S,18R,19S)-16-benzoyloxy-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate?
The InChIKey is ACEISPCSJSPBDG-BATZMCPPSA-N. The full InChI is InChI=1S/C41H52O8/c1-24-15-18-41(46-23-24)25(2)35-31(49-41)20-30-28-19-34(42)40(45)22-33(48-37(44)27-13-9-6-10-14-27)32(47-36(43)26-11-7-5-8-12-26)21-39(40,4)29(28)16-17-38(30,35)3/h5-14,24-25,28-35,42,45H,15-23H2,1-4H3/t24-,25+,28-,29-,30-,31-,32-,33+,34+,35-,38+,39-,40+,41-/m1/s1.
What are the key properties of [(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13R,15R,16S,18R,19S)-16-benzoyloxy-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate?
[(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13R,15R,16S,18R,19S)-16-benzoyloxy-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate has a molecular weight of 672.86 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13R,15R,16S,18R,19S)-16-benzoyloxy-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] benzoate is sourced from PubChem (CID 124901702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).