2-[(1S,5R,6S,7S,11R,13R,16S,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid

C20H24O8 — CID 15385471

IUPAC2-[(1S,5R,6S,7S,11R,13R,16S,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid
SMILESCC1=CC(=O)[C@@H](O)[C@@]2(C)[C@@H]1C[C@H]1OC(=O)[C@@H](C)[C@H](CC(=O)O)[C@]13COC(=O)[C@H]23
InChIInChI=1S/C20H24O8/c1-8-4-12(21)16(24)19(3)10(8)5-13-20(7-27-18(26)15(19)20)11(6-14(22)23)9(2)17(25)28-13/h4,9-11,13,15-16,24H,5-7H2,1-3H3,(H,22,23)/t9-,10+,11-,13+,15+,16+,19-,20+/m0/s1
InChIKeyHEARPDWGNHOTSL-NITVMZCKSA-N
MW392.40 g/mol
LogP0.71
Rot. Bonds2

About 2-[(1S,5R,6S,7S,11R,13R,16S,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid

2-[(1S,5R,6S,7S,11R,13R,16S,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid (PubChem CID 15385471) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is 2-[(1S,5R,6S,7S,11R,13R,16S,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R,6S,7S,11R,13R,16S,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid
PubChem CID15385471
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name2-[(1S,5R,6S,7S,11R,13R,16S,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid
SMILESCC1=CC(=O)[C@@H](O)[C@@]2(C)[C@@H]1C[C@H]1OC(=O)[C@@H](C)[C@H](CC(=O)O)[C@]13COC(=O)[C@H]23
InChIInChI=1S/C20H24O8/c1-8-4-12(21)16(24)19(3)10(8)5-13-20(7-27-18(26)15(19)20)11(6-14(22)23)9(2)17(25)28-13/h4,9-11,13,15-16,24H,5-7H2,1-3H3,(H,22,23)/t9-,10+,11-,13+,15+,16+,19-,20+/m0/s1
InChIKeyHEARPDWGNHOTSL-NITVMZCKSA-N
XLogP0.71
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1S,5R,6S,7S,11R,13R,16S,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid with MolForge

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Related Compounds

2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid
CID 102316545
(1R,2S,3R,6R,8S,12S,13S,14R,15R,16R,17S)-3,12,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
CID 175762017
(1R,4R,5R,6S,7R,8S,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
CID 636913
2-oxo-2-[[(1R,5R,6R,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl]oxy]acetic acid
CID 59087288
[(1S,5R,6R,7S,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] acetate
CID 163319930
[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 2-(dimethylamino)acetate
CID 10412835
2,3,12,15,16-pentahydroxy-17-(hydroxymethyl)-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
CID 14379938
(2S,3S,7S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
CID 46236724
(1R,2S,3S,7S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
CID 10883790
(1S,4R,7S,11R,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
CID 5315806
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-3-hydroxy-2-methylpropanoate
CID 101152204
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate
CID 162974966

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R,6S,7S,11R,13R,16S,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid?
The IUPAC name of 2-[(1S,5R,6S,7S,11R,13R,16S,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid (CID 15385471) is 2-[(1S,5R,6S,7S,11R,13R,16S,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R,6S,7S,11R,13R,16S,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R,6S,7S,11R,13R,16S,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid is CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@@H]1C[C@H]1OC(=O)[C@@H](C)[C@H](CC(=O)O)[C@]13COC(=O)[C@H]23.
What is the InChIKey of 2-[(1S,5R,6S,7S,11R,13R,16S,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid?
The InChIKey is HEARPDWGNHOTSL-NITVMZCKSA-N. The full InChI is InChI=1S/C20H24O8/c1-8-4-12(21)16(24)19(3)10(8)5-13-20(7-27-18(26)15(19)20)11(6-14(22)23)9(2)17(25)28-13/h4,9-11,13,15-16,24H,5-7H2,1-3H3,(H,22,23)/t9-,10+,11-,13+,15+,16+,19-,20+/m0/s1.
What are the key properties of 2-[(1S,5R,6S,7S,11R,13R,16S,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid?
2-[(1S,5R,6S,7S,11R,13R,16S,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid has a molecular weight of 392.40 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R,6S,7S,11R,13R,16S,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid is sourced from PubChem (CID 15385471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).