methyl (2R)-2-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]amino]-3-phenylpropanoate

C26H33NO11 — CID 23625087

About methyl (2R)-2-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]amino]-3-phenylpropanoate

methyl (2R)-2-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]amino]-3-phenylpropanoate (PubChem CID 23625087) has the molecular formula C26H33NO11 and a molecular weight of 535.55 g/mol. Its IUPAC name is methyl (2R)-2-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]amino]-3-phenylpropanoate
• PubChem CID: 23625087
• Molecular Formula: C26H33NO11
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.21
• IUPAC Name: methyl (2R)-2-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
• InChI: InChI=1S/C26H33NO11/c1-35-24(34)17(9-13-5-3-2-4-6-13)27-23(33)16-12-36-25(19-14(10-28)7-8-15(16)19)38-26-22(32)21(31)20(30)18(11-29)37-26/h2-7,12,15,17-22,25-26,28-32H,8-11H2,1H3,(H,27,33)/t15-,17-,18-,19-,20-,21+,22-,25+,26+/m1/s1
• InChIKey: FSEUKLMHDQHRBW-CLQJRPPYSA-N
• XLogP: -1.50
• TPSA: 184.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2R)-2-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]amino]-3-phenylpropanoate (CID 23625087) is methyl (2R)-2-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2R)-2-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2R)-2-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12.

What is the InChIKey of methyl (2R)-2-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]amino]-3-phenylpropanoate?

The InChIKey is FSEUKLMHDQHRBW-CLQJRPPYSA-N. The full InChI is InChI=1S/C26H33NO11/c1-35-24(34)17(9-13-5-3-2-4-6-13)27-23(33)16-12-36-25(19-14(10-28)7-8-15(16)19)38-26-22(32)21(31)20(30)18(11-29)37-26/h2-7,12,15,17-22,25-26,28-32H,8-11H2,1H3,(H,27,33)/t15-,17-,18-,19-,20-,21+,22-,25+,26+/m1/s1.

What are the key properties of methyl (2R)-2-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]amino]-3-phenylpropanoate?

methyl (2R)-2-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 535.55 g/mol, XLogP of -1.50, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 23625087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).