[(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

C29H31NO7 — CID 129211228

IUPAC[(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
SMILESCOc1ccc2c3c1O[C@@H]1C(OC(=O)[C@@H](OC(=O)CCN)c4ccccc4)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2
InChIInChI=1S/C29H31NO7/c1-34-20-10-9-18-16-19-8-5-13-28-23(18)25(20)37-26(28)21(11-14-29(19,28)33)35-27(32)24(36-22(31)12-15-30)17-6-3-2-4-7-17/h2-4,6-7,9-11,19,24,26,33H,5,8,12-16,30H2,1H3/t19-,24-,26+,28+,29-/m0/s1
InChIKeyAMUTUNHCZAMCNE-JOXVAPQMSA-N
MW505.57 g/mol
LogP3.25
Rot. Bonds7

About [(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

[(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 (PubChem CID 129211228) has the molecular formula C29H31NO7 and a molecular weight of 505.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID129211228
Molecular FormulaC29H31NO7
Molecular Weight505.57 g/mol
Exact Mass505.21
IUPAC Name[(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
SMILESCOc1ccc2c3c1O[C@@H]1C(OC(=O)[C@@H](OC(=O)CCN)c4ccccc4)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2
InChIInChI=1S/C29H31NO7/c1-34-20-10-9-18-16-19-8-5-13-28-23(18)25(20)37-26(28)21(11-14-29(19,28)33)35-27(32)24(36-22(31)12-15-30)17-6-3-2-4-7-17/h2-4,6-7,9-11,19,24,26,33H,5,8,12-16,30H2,1H3/t19-,24-,26+,28+,29-/m0/s1
InChIKeyAMUTUNHCZAMCNE-JOXVAPQMSA-N
XLogP3.25
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
[(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
(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
(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
(2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,13S,17S)-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]-4-oxobutanoic acid
CID 129211502
(2S)-2-acetyloxy-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]-4-oxobutanoic acid
CID 129211503
4-[(1S)-2-[[(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]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
CID 140789150
(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
[(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] (2S)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate
CID 129183913
(2S)-2-[(3S)-4-[[(4R,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]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetic acid
CID 122671112
(2S)-2-hydroxy-4-[[3-[(1R)-2-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-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]-3-oxopropyl]amino]-4-oxobutanoic acid
CID 129183591

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@@H](OC(=O)CCN)c4ccccc4)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2.
What is the InChIKey of [(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?
The InChIKey is AMUTUNHCZAMCNE-JOXVAPQMSA-N. The full InChI is InChI=1S/C29H31NO7/c1-34-20-10-9-18-16-19-8-5-13-28-23(18)25(20)37-26(28)21(11-14-29(19,28)33)35-27(32)24(36-22(31)12-15-30)17-6-3-2-4-7-17/h2-4,6-7,9-11,19,24,26,33H,5,8,12-16,30H2,1H3/t19-,24-,26+,28+,29-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 505.57 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 129211228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).