(2R)-2-[(2S)-2-[(2S,5S)-5-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]oxypropanoyl]oxybutanedioic acid

C33H38O15 — CID 129184592

About (2R)-2-[(2S)-2-[(2S,5S)-5-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]oxypropanoyl]oxybutanedioic acid

(2R)-2-[(2S)-2-[(2S,5S)-5-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]oxypropanoyl]oxybutanedioic acid (PubChem CID 129184592) has the molecular formula C33H38O15 and a molecular weight of 674.65 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-[(2S,5S)-5-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]oxypropanoyl]oxybutanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2S)-2-[(2S,5S)-5-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]oxypropanoyl]oxybutanedioic acid
• PubChem CID: 129184592
• Molecular Formula: C33H38O15
• Molecular Weight: 674.65 g/mol
• Exact Mass: 674.22
• IUPAC Name: (2R)-2-[(2S)-2-[(2S,5S)-5-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]oxypropanoyl]oxybutanedioic acid
• SMILES: COc1ccc2c3c1O[C@@H]1C(OC(=O)C[C@H](CC(=O)[C@H](C)O)C(=O)O[C@@H](C)C(=O)O[C@H](CC(=O)O)C(=O)O)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2
• InChI: InChI=1S/C33H38O15/c1-15(34)20(35)12-18(31(42)45-16(2)30(41)47-23(29(39)40)14-24(36)37)13-25(38)46-22-8-10-33(43)19-5-4-9-32(33)26-17(11-19)6-7-21(44-3)27(26)48-28(22)32/h6-8,15-16,18-19,23,28,34,43H,4-5,9-14H2,1-3H3,(H,36,37)(H,39,40)/t15-,16-,18-,19-,23+,28+,32+,33-/m0/s1
• InChIKey: RDJLCMNAAOXDJC-AKUQVOKBSA-N
• XLogP: 1.36
• TPSA: 229.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.65
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-[(2S,5S)-5-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]oxypropanoyl]oxybutanedioic acid?

The IUPAC name of (2R)-2-[(2S)-2-[(2S,5S)-5-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]oxypropanoyl]oxybutanedioic acid (CID 129184592) is (2R)-2-[(2S)-2-[(2S,5S)-5-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]oxypropanoyl]oxybutanedioic acid.

What is the SMILES notation for (2R)-2-[(2S)-2-[(2S,5S)-5-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]oxypropanoyl]oxybutanedioic acid?

The canonical SMILES for (2R)-2-[(2S)-2-[(2S,5S)-5-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]oxypropanoyl]oxybutanedioic acid is COc1ccc2c3c1O[C@@H]1C(OC(=O)C[C@H](CC(=O)[C@H](C)O)C(=O)O[C@@H](C)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)-2-[(2S,5S)-5-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]oxypropanoyl]oxybutanedioic acid?

The InChIKey is RDJLCMNAAOXDJC-AKUQVOKBSA-N. The full InChI is InChI=1S/C33H38O15/c1-15(34)20(35)12-18(31(42)45-16(2)30(41)47-23(29(39)40)14-24(36)37)13-25(38)46-22-8-10-33(43)19-5-4-9-32(33)26-17(11-19)6-7-21(44-3)27(26)48-28(22)32/h6-8,15-16,18-19,23,28,34,43H,4-5,9-14H2,1-3H3,(H,36,37)(H,39,40)/t15-,16-,18-,19-,23+,28+,32+,33-/m0/s1.

What are the key properties of (2R)-2-[(2S)-2-[(2S,5S)-5-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]oxypropanoyl]oxybutanedioic acid?

(2R)-2-[(2S)-2-[(2S,5S)-5-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]oxypropanoyl]oxybutanedioic acid has a molecular weight of 674.65 g/mol, XLogP of 1.36, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S)-2-[(2S,5S)-5-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]oxypropanoyl]oxybutanedioic acid is sourced from PubChem (CID 129184592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).