(2S)-2-[(2S)-2-[(2S)-2-hydroxy-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]oxy-2-phenylacetic acid

C34H36O12 — CID 129183513

About (2S)-2-[(2S)-2-[(2S)-2-hydroxy-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]oxy-2-phenylacetic acid

(2S)-2-[(2S)-2-[(2S)-2-hydroxy-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]oxy-2-phenylacetic acid (PubChem CID 129183513) has the molecular formula C34H36O12 and a molecular weight of 636.65 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[(2S)-2-hydroxy-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]oxy-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-[(2S)-2-hydroxy-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]oxy-2-phenylacetic acid
• PubChem CID: 129183513
• Molecular Formula: C34H36O12
• Molecular Weight: 636.65 g/mol
• Exact Mass: 636.22
• IUPAC Name: (2S)-2-[(2S)-2-[(2S)-2-hydroxy-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]oxy-2-phenylacetic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](O)C(=O)O[C@@H](C)C(=O)O[C@H](C(=O)O)c4ccccc4)=CC[C@@]4(O)[C@@H](C2)C(C)CC[C@]314
• InChI: InChI=1S/C34H36O12/c1-17-11-13-33-26-20-9-10-23(42-3)28(26)45-29(33)24(12-14-34(33,41)21(17)15-20)44-25(36)16-22(35)32(40)43-18(2)31(39)46-27(30(37)38)19-7-5-4-6-8-19/h4-10,12,17-18,21-22,27,29,35,41H,11,13-16H2,1-3H3,(H,37,38)/t17?,18-,21-,22-,27-,29-,33-,34+/m0/s1
• InChIKey: KPHKEOMSTNCRAA-AGZSTPDKSA-N
• XLogP: 2.91
• TPSA: 175.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.65
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-hydroxy-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]oxy-2-phenylacetic acid?

The IUPAC name of (2S)-2-[(2S)-2-[(2S)-2-hydroxy-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]oxy-2-phenylacetic acid (CID 129183513) is (2S)-2-[(2S)-2-[(2S)-2-hydroxy-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]oxy-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[(2S)-2-[(2S)-2-hydroxy-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]oxy-2-phenylacetic acid?

The canonical SMILES for (2S)-2-[(2S)-2-[(2S)-2-hydroxy-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]oxy-2-phenylacetic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](O)C(=O)O[C@@H](C)C(=O)O[C@H](C(=O)O)c4ccccc4)=CC[C@@]4(O)[C@@H](C2)C(C)CC[C@]314.

What is the InChIKey of (2S)-2-[(2S)-2-[(2S)-2-hydroxy-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]oxy-2-phenylacetic acid?

The InChIKey is KPHKEOMSTNCRAA-AGZSTPDKSA-N. The full InChI is InChI=1S/C34H36O12/c1-17-11-13-33-26-20-9-10-23(42-3)28(26)45-29(33)24(12-14-34(33,41)21(17)15-20)44-25(36)16-22(35)32(40)43-18(2)31(39)46-27(30(37)38)19-7-5-4-6-8-19/h4-10,12,17-18,21-22,27,29,35,41H,11,13-16H2,1-3H3,(H,37,38)/t17?,18-,21-,22-,27-,29-,33-,34+/m0/s1.

What are the key properties of (2S)-2-[(2S)-2-[(2S)-2-hydroxy-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]oxy-2-phenylacetic acid?

(2S)-2-[(2S)-2-[(2S)-2-hydroxy-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]oxy-2-phenylacetic acid has a molecular weight of 636.65 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-[(2S)-2-hydroxy-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]oxy-2-phenylacetic acid is sourced from PubChem (CID 129183513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).