(2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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]oxybutanedioic acid

C34H38O18 — CID 129183939

About (2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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]oxybutanedioic acid

(2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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]oxybutanedioic acid (PubChem CID 129183939) has the molecular formula C34H38O18 and a molecular weight of 734.66 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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]oxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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]oxybutanedioic acid
• PubChem CID: 129183939
• Molecular Formula: C34H38O18
• Molecular Weight: 734.66 g/mol
• Exact Mass: 734.21
• IUPAC Name: (2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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]oxybutanedioic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(=O)C[C@H](O)C(=O)O)C(=O)O[C@@H](C)C(=O)O[C@@H](CC(=O)O)C(=O)O)=CC[C@@]4(O)[C@@H](C2)C(C)CC[C@]314
• InChI: InChI=1S/C34H38O18/c1-14-6-8-33-26-16-4-5-19(47-3)27(26)52-28(33)20(7-9-34(33,46)17(14)10-16)49-25(39)13-22(50-24(38)11-18(35)29(40)41)32(45)48-15(2)31(44)51-21(30(42)43)12-23(36)37/h4-5,7,14-15,17-18,21-22,28,35,46H,6,8-13H2,1-3H3,(H,36,37)(H,40,41)(H,42,43)/t14?,15-,17-,18-,21-,22-,28-,33-,34+/m0/s1
• InChIKey: LMPNJUSLEDMPRE-PEEVZYSPSA-N
• XLogP: 0.40
• TPSA: 276.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.66
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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]oxybutanedioic acid?

The IUPAC name of (2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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]oxybutanedioic acid (CID 129183939) is (2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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]oxybutanedioic acid.

What is the SMILES notation for (2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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]oxybutanedioic acid?

The canonical SMILES for (2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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]oxybutanedioic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(=O)C[C@H](O)C(=O)O)C(=O)O[C@@H](C)C(=O)O[C@@H](CC(=O)O)C(=O)O)=CC[C@@]4(O)[C@@H](C2)C(C)CC[C@]314.

What is the InChIKey of (2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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]oxybutanedioic acid?

The InChIKey is LMPNJUSLEDMPRE-PEEVZYSPSA-N. The full InChI is InChI=1S/C34H38O18/c1-14-6-8-33-26-16-4-5-19(47-3)27(26)52-28(33)20(7-9-34(33,46)17(14)10-16)49-25(39)13-22(50-24(38)11-18(35)29(40)41)32(45)48-15(2)31(44)51-21(30(42)43)12-23(36)37/h4-5,7,14-15,17-18,21-22,28,35,46H,6,8-13H2,1-3H3,(H,36,37)(H,40,41)(H,42,43)/t14?,15-,17-,18-,21-,22-,28-,33-,34+/m0/s1.

What are the key properties of (2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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]oxybutanedioic acid?

(2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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]oxybutanedioic acid has a molecular weight of 734.66 g/mol, XLogP of 0.40, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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]oxybutanedioic acid is sourced from PubChem (CID 129183939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).