(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

C31H34O15 — CID 129184596

About (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

(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 (PubChem CID 129184596) has the molecular formula C31H34O15 and a molecular weight of 646.60 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 129184596
• Molecular Formula: C31H34O15
• Molecular Weight: 646.60 g/mol
• Exact Mass: 646.19
• IUPAC Name: (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
• SMILES: COc1ccc2c3c1O[C@@H]1C(OC(=O)C[C@H](CC(=O)C[C@H](O)C(=O)O)C(=O)O[C@H](CC(=O)O)C(=O)O)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2
• InChI: InChI=1S/C31H34O15/c1-43-19-5-4-14-9-16-3-2-7-30-24(14)25(19)46-26(30)20(6-8-31(16,30)42)44-23(36)11-15(10-17(32)12-18(33)27(37)38)29(41)45-21(28(39)40)13-22(34)35/h4-6,15-16,18,21,26,33,42H,2-3,7-13H2,1H3,(H,34,35)(H,37,38)(H,39,40)/t15-,16-,18-,21+,26+,30+,31-/m0/s1
• InChIKey: PEPDMYJSZCJKHY-TVILIBKOSA-N
• XLogP: 0.88
• TPSA: 240.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.60
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc2c3c1O[C@@H]1C(OC(=O)C[C@H](CC(=O)C[C@H](O)C(=O)O)C(=O)O[C@H](CC(=O)O)C(=O)O)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2.

What is the InChIKey of (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?

The InChIKey is PEPDMYJSZCJKHY-TVILIBKOSA-N. The full InChI is InChI=1S/C31H34O15/c1-43-19-5-4-14-9-16-3-2-7-30-24(14)25(19)46-26(30)20(6-8-31(16,30)42)44-23(36)11-15(10-17(32)12-18(33)27(37)38)29(41)45-21(28(39)40)13-22(34)35/h4-6,15-16,18,21,26,33,42H,2-3,7-13H2,1H3,(H,34,35)(H,37,38)(H,39,40)/t15-,16-,18-,21+,26+,30+,31-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 646.60 g/mol, XLogP of 0.88, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 129184596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).