4-[(1S)-2-[[(1S,5S,13R,17R)-10,17-dihydroxy-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]-4-oxobutanoic acid

C30H30O9 — CID 129184302

IUPAC4-[(1S)-2-[[(1S,5S,13R,17R)-10,17-dihydroxy-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]-4-oxobutanoic acid
SMILESCC1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)[C@@H](OC(=O)CCC(=O)O)c2ccccc2)=CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C30H30O9/c1-16-11-13-29-24-18-7-8-20(31)26(24)39-27(29)21(12-14-30(29,36)19(16)15-18)37-28(35)25(17-5-3-2-4-6-17)38-23(34)10-9-22(32)33/h2-8,12,16,19,25,27,31,36H,9-11,13-15H2,1H3,(H,32,33)/t16?,19-,25-,27-,29-,30+/m0/s1
InChIKeyKNCSNUOIPNKXLG-OSDUDOOBSA-N
MW534.56 g/mol
LogP3.70
Rot. Bonds7

About 4-[(1S)-2-[[(1S,5S,13R,17R)-10,17-dihydroxy-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]-4-oxobutanoic acid

4-[(1S)-2-[[(1S,5S,13R,17R)-10,17-dihydroxy-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]-4-oxobutanoic acid (PubChem CID 129184302) has the molecular formula C30H30O9 and a molecular weight of 534.56 g/mol. Its IUPAC name is 4-[(1S)-2-[[(1S,5S,13R,17R)-10,17-dihydroxy-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]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1S)-2-[[(1S,5S,13R,17R)-10,17-dihydroxy-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]-4-oxobutanoic acid
PubChem CID129184302
Molecular FormulaC30H30O9
Molecular Weight534.56 g/mol
Exact Mass534.19
IUPAC Name4-[(1S)-2-[[(1S,5S,13R,17R)-10,17-dihydroxy-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]-4-oxobutanoic acid
SMILESCC1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)[C@@H](OC(=O)CCC(=O)O)c2ccccc2)=CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C30H30O9/c1-16-11-13-29-24-18-7-8-20(31)26(24)39-27(29)21(12-14-30(29,36)19(16)15-18)37-28(35)25(17-5-3-2-4-6-17)38-23(34)10-9-22(32)33/h2-8,12,16,19,25,27,31,36H,9-11,13-15H2,1H3,(H,32,33)/t16?,19-,25-,27-,29-,30+/m0/s1
InChIKeyKNCSNUOIPNKXLG-OSDUDOOBSA-N
XLogP3.70
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(1S)-2-[[(1S,5S,13R,17R)-10,17-dihydroxy-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]-4-oxobutanoic acid with MolForge

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Related Compounds

(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
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
(2S)-2-[(2S)-2-[4-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid
CID 140789230
(2S)-2-[(2S)-2-[(2S)-2-hydroxy-4-[[(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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid
CID 129183513
(2R)-2-[(2S)-2-[(2S)-2-acetyloxy-4-[[(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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid
CID 129183925
(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
(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
[(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
(2S)-2-[(2S)-2-[4-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid
CID 140789242
(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
(2S)-4-[[3-[(1R)-2-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 129181143
(2R)-2-[(2S)-2-hydroxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid
CID 129183725

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-[[(1S,5S,13R,17R)-10,17-dihydroxy-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]-4-oxobutanoic acid?
The IUPAC name of 4-[(1S)-2-[[(1S,5S,13R,17R)-10,17-dihydroxy-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]-4-oxobutanoic acid (CID 129184302) is 4-[(1S)-2-[[(1S,5S,13R,17R)-10,17-dihydroxy-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]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1S)-2-[[(1S,5S,13R,17R)-10,17-dihydroxy-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]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1S)-2-[[(1S,5S,13R,17R)-10,17-dihydroxy-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]-4-oxobutanoic acid is CC1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)[C@@H](OC(=O)CCC(=O)O)c2ccccc2)=CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of 4-[(1S)-2-[[(1S,5S,13R,17R)-10,17-dihydroxy-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]-4-oxobutanoic acid?
The InChIKey is KNCSNUOIPNKXLG-OSDUDOOBSA-N. The full InChI is InChI=1S/C30H30O9/c1-16-11-13-29-24-18-7-8-20(31)26(24)39-27(29)21(12-14-30(29,36)19(16)15-18)37-28(35)25(17-5-3-2-4-6-17)38-23(34)10-9-22(32)33/h2-8,12,16,19,25,27,31,36H,9-11,13-15H2,1H3,(H,32,33)/t16?,19-,25-,27-,29-,30+/m0/s1.
What are the key properties of 4-[(1S)-2-[[(1S,5S,13R,17R)-10,17-dihydroxy-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]-4-oxobutanoic acid?
4-[(1S)-2-[[(1S,5S,13R,17R)-10,17-dihydroxy-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]-4-oxobutanoic acid has a molecular weight of 534.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-[[(1S,5S,13R,17R)-10,17-dihydroxy-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]-4-oxobutanoic acid is sourced from PubChem (CID 129184302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).