(2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid

C29H30O15 — CID 129211217

IUPAC(2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid
SMILESCC(=O)O[C@@H](C(=O)OC1=CC[C@]2(O)[C@H]3CCC[C@]24c2c(ccc(O)c2O[C@H]14)C3)[C@@H](OC(C)=O)C(=O)O[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C29H30O15/c1-12(30)40-22(23(41-13(2)31)27(38)43-18(25(35)36)11-19(33)34)26(37)42-17-7-9-29(39)15-4-3-8-28(29)20-14(10-15)5-6-16(32)21(20)44-24(17)28/h5-7,15,18,22-24,32,39H,3-4,8-11H2,1-2H3,(H,33,34)(H,35,36)/t15-,18-,22+,23+,24+,28+,29-/m0/s1
InChIKeyMLSBAESMUGQQGW-ZNBHIGOISA-N
MW618.54 g/mol
LogP0.64
Rot. Bonds10

About (2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid

(2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid (PubChem CID 129211217) has the molecular formula C29H30O15 and a molecular weight of 618.54 g/mol. Its IUPAC name is (2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid
PubChem CID129211217
Molecular FormulaC29H30O15
Molecular Weight618.54 g/mol
Exact Mass618.16
IUPAC Name(2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid
SMILESCC(=O)O[C@@H](C(=O)OC1=CC[C@]2(O)[C@H]3CCC[C@]24c2c(ccc(O)c2O[C@H]14)C3)[C@@H](OC(C)=O)C(=O)O[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C29H30O15/c1-12(30)40-22(23(41-13(2)31)27(38)43-18(25(35)36)11-19(33)34)26(37)42-17-7-9-29(39)15-4-3-8-28(29)20-14(10-15)5-6-16(32)21(20)44-24(17)28/h5-7,15,18,22-24,32,39H,3-4,8-11H2,1-2H3,(H,33,34)(H,35,36)/t15-,18-,22+,23+,24+,28+,29-/m0/s1
InChIKeyMLSBAESMUGQQGW-ZNBHIGOISA-N
XLogP0.64
TPSA229.49 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.54
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid with MolForge

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Related Compounds

(2R)-2-[(2S)-2-acetyloxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid
CID 129184884
(3S)-3-acetyloxy-4-[[(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]-4-oxobutanoic acid
CID 129211391
(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,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] acetate
CID 129183468
(2S)-2-amino-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid
CID 129184277
[(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)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid
CID 129175292
(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
[(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-amino-4-methylpentanoate
CID 129184111
(2S)-2-[(2S,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid
CID 129200143

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid?
The IUPAC name of (2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid (CID 129211217) is (2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid.
What is the SMILES notation for (2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid?
The canonical SMILES for (2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid is CC(=O)O[C@@H](C(=O)OC1=CC[C@]2(O)[C@H]3CCC[C@]24c2c(ccc(O)c2O[C@H]14)C3)[C@@H](OC(C)=O)C(=O)O[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid?
The InChIKey is MLSBAESMUGQQGW-ZNBHIGOISA-N. The full InChI is InChI=1S/C29H30O15/c1-12(30)40-22(23(41-13(2)31)27(38)43-18(25(35)36)11-19(33)34)26(37)42-17-7-9-29(39)15-4-3-8-28(29)20-14(10-15)5-6-16(32)21(20)44-24(17)28/h5-7,15,18,22-24,32,39H,3-4,8-11H2,1-2H3,(H,33,34)(H,35,36)/t15-,18-,22+,23+,24+,28+,29-/m0/s1.
What are the key properties of (2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid?
(2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid has a molecular weight of 618.54 g/mol, XLogP of 0.64, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(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]-4-oxobutanoyl]oxybutanedioic acid is sourced from PubChem (CID 129211217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).