(2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid

C33H34O11 — CID 129183497

About (2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid

(2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid (PubChem CID 129183497) has the molecular formula C33H34O11 and a molecular weight of 606.62 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid
• PubChem CID: 129183497
• Molecular Formula: C33H34O11
• Molecular Weight: 606.62 g/mol
• Exact Mass: 606.21
• IUPAC Name: (2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)CCC(=O)O[C@@H](C)C(=O)O[C@H](C(=O)O)c4ccccc4)=CC[C@@]4(O)[C@H](CCC[C@]314)C2
• InChI: InChI=1S/C33H34O11/c1-18(31(38)44-27(30(36)37)19-7-4-3-5-8-19)41-24(34)12-13-25(35)42-23-14-16-33(39)21-9-6-15-32(33)26-20(17-21)10-11-22(40-2)28(26)43-29(23)32/h3-5,7-8,10-11,14,18,21,27,29,39H,6,9,12-13,15-17H2,1-2H3,(H,36,37)/t18-,21+,27-,29-,32-,33+/m0/s1
• InChIKey: RFXNCOMGFFOZFE-IMCXRCSRSA-N
• XLogP: 3.69
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.62
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[4-[[(1S,5R,13R,17R)-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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid?

The IUPAC name of (2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid (CID 129183497) is (2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid?

The canonical SMILES for (2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)CCC(=O)O[C@@H](C)C(=O)O[C@H](C(=O)O)c4ccccc4)=CC[C@@]4(O)[C@H](CCC[C@]314)C2.

What is the InChIKey of (2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid?

The InChIKey is RFXNCOMGFFOZFE-IMCXRCSRSA-N. The full InChI is InChI=1S/C33H34O11/c1-18(31(38)44-27(30(36)37)19-7-4-3-5-8-19)41-24(34)12-13-25(35)42-23-14-16-33(39)21-9-6-15-32(33)26-20(17-21)10-11-22(40-2)28(26)43-29(23)32/h3-5,7-8,10-11,14,18,21,27,29,39H,6,9,12-13,15-17H2,1-2H3,(H,36,37)/t18-,21+,27-,29-,32-,33+/m0/s1.

What are the key properties of (2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid?

(2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid has a molecular weight of 606.62 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid is sourced from PubChem (CID 129183497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).