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

C34H48O6 — CID 162980832

IUPAC[(1S,2R,4S,5'S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] benzoate
SMILESC[C@H]1CC[C@]2(OC1)O[C@H]1C[C@@H]3[C@H]4C[C@@H](OC(=O)c5ccccc5)[C@@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C34H48O6/c1-19-10-13-34(38-18-19)20(2)30-29(40-34)16-24-22-14-28(39-31(37)21-8-6-5-7-9-21)25-15-26(35)27(36)17-33(25,4)23(22)11-12-32(24,30)3/h5-9,19-20,22-30,35-36H,10-18H2,1-4H3/t19-,20-,22-,23-,24+,25-,26+,27+,28+,29-,30-,32-,33+,34-/m0/s1
InChIKeyFQIAXJVSLGXMRC-LAEWHVKQSA-N
MW552.75 g/mol
LogP5.60
Rot. Bonds2

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

[(1S,2R,4S,5'S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] benzoate (PubChem CID 162980832) has the molecular formula C34H48O6 and a molecular weight of 552.75 g/mol. Its IUPAC name is [(1S,2R,4S,5'S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,4S,5'S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] benzoate
PubChem CID162980832
Molecular FormulaC34H48O6
Molecular Weight552.75 g/mol
Exact Mass552.35
IUPAC Name[(1S,2R,4S,5'S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] benzoate
SMILESC[C@H]1CC[C@]2(OC1)O[C@H]1C[C@@H]3[C@H]4C[C@@H](OC(=O)c5ccccc5)[C@@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C34H48O6/c1-19-10-13-34(38-18-19)20(2)30-29(40-34)16-24-22-14-28(39-31(37)21-8-6-5-7-9-21)25-15-26(35)27(36)17-33(25,4)23(22)11-12-32(24,30)3/h5-9,19-20,22-30,35-36H,10-18H2,1-4H3/t19-,20-,22-,23-,24+,25-,26+,27+,28+,29-,30-,32-,33+,34-/m0/s1
InChIKeyFQIAXJVSLGXMRC-LAEWHVKQSA-N
XLogP5.60
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(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
(1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol
CID 162923583
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate
CID 22216776
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
CID 70298790
(2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
CID 24884117
(1R,2R,4R,5'S,6R,7S,8S,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
CID 162984357
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate
CID 54581895
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methoxybenzoate
CID 95369686
(1S,2R,4S,5'R,6R,7S,8S,9S,12R,13R,16R,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol
CID 124904322
(6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol
CID 155486513
[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-phenylmethanone
CID 68545313
(5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate
CID 5190301

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5'S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] benzoate?
The IUPAC name of [(1S,2R,4S,5'S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] benzoate (CID 162980832) is [(1S,2R,4S,5'S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] benzoate.
What is the SMILES notation for [(1S,2R,4S,5'S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] benzoate?
The canonical SMILES for [(1S,2R,4S,5'S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] benzoate is C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@@H]3[C@H]4C[C@@H](OC(=O)c5ccccc5)[C@@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of [(1S,2R,4S,5'S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] benzoate?
The InChIKey is FQIAXJVSLGXMRC-LAEWHVKQSA-N. The full InChI is InChI=1S/C34H48O6/c1-19-10-13-34(38-18-19)20(2)30-29(40-34)16-24-22-14-28(39-31(37)21-8-6-5-7-9-21)25-15-26(35)27(36)17-33(25,4)23(22)11-12-32(24,30)3/h5-9,19-20,22-30,35-36H,10-18H2,1-4H3/t19-,20-,22-,23-,24+,25-,26+,27+,28+,29-,30-,32-,33+,34-/m0/s1.
What are the key properties of [(1S,2R,4S,5'S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] benzoate?
[(1S,2R,4S,5'S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] benzoate has a molecular weight of 552.75 g/mol, XLogP of 5.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5'S,6S,7S,8R,9S,12S,13R,15R,16R,18R,19R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl] benzoate is sourced from PubChem (CID 162980832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).