[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate

C26H26O6 — CID 129210857

IUPAC[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate
SMILESCOc1ccc2c3c1O[C@@H]1C(OC(=O)[C@@H](O)c4ccccc4)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2
InChIInChI=1S/C26H26O6/c1-30-18-10-9-16-14-17-8-5-12-25-20(16)22(18)32-23(25)19(11-13-26(17,25)29)31-24(28)21(27)15-6-3-2-4-7-15/h2-4,6-7,9-11,17,21,23,27,29H,5,8,12-14H2,1H3/t17-,21-,23+,25+,26-/m0/s1
InChIKeyPNSYRFHWQWQTTC-SUMKMJLDSA-N
MW434.49 g/mol
LogP3.35
Rot. Bonds4

About [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate

[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate (PubChem CID 129210857) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate
PubChem CID129210857
Molecular FormulaC26H26O6
Molecular Weight434.49 g/mol
Exact Mass434.17
IUPAC Name[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate
SMILESCOc1ccc2c3c1O[C@@H]1C(OC(=O)[C@@H](O)c4ccccc4)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2
InChIInChI=1S/C26H26O6/c1-30-18-10-9-16-14-17-8-5-12-25-20(16)22(18)32-23(25)19(11-13-26(17,25)29)31-24(28)21(27)15-6-3-2-4-7-15/h2-4,6-7,9-11,17,21,23,27,29H,5,8,12-14H2,1H3/t17-,21-,23+,25+,26-/m0/s1
InChIKeyPNSYRFHWQWQTTC-SUMKMJLDSA-N
XLogP3.35
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate with MolForge

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Related Compounds

[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate
CID 129183801
(2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid
CID 129183756
[(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-aminopropanoate
CID 129211228
[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-hydroxy-2-phenylacetate
CID 140789534
[(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate
CID 129211452
[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate
CID 129211451
(2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid
CID 129183497
(2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid
CID 129184571
[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate
CID 129184172
[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate
CID 154963978
(2R,3R)-4-[(1S)-2-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 129211763
(2R)-2-[(2S,6S)-6-carboxy-6-hydroxy-2-[2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxoethyl]-4-oxohexanoyl]oxybutanedioic acid
CID 129184596

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate (CID 129210857) is [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate is COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@@H](O)c4ccccc4)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2.
What is the InChIKey of [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate?
The InChIKey is PNSYRFHWQWQTTC-SUMKMJLDSA-N. The full InChI is InChI=1S/C26H26O6/c1-30-18-10-9-16-14-17-8-5-12-25-20(16)22(18)32-23(25)19(11-13-26(17,25)29)31-24(28)21(27)15-6-3-2-4-7-15/h2-4,6-7,9-11,17,21,23,27,29H,5,8,12-14H2,1H3/t17-,21-,23+,25+,26-/m0/s1.
What are the key properties of [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate?
[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate has a molecular weight of 434.49 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 129210857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).