1-[3-[(2R,4R,6S)-2-[(2S)-2,3-dimethoxypropyl]-6-[(2R,5S)-5-hydroxy-4-oxo-5-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-yl]-3,3-dimethyloxan-4-yl]oxypropyl]pyrrole-2,5-dione

C33H53NO9 — CID 157404019

About 1-[3-[(2R,4R,6S)-2-[(2S)-2,3-dimethoxypropyl]-6-[(2R,5S)-5-hydroxy-4-oxo-5-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-yl]-3,3-dimethyloxan-4-yl]oxypropyl]pyrrole-2,5-dione

1-[3-[(2R,4R,6S)-2-[(2S)-2,3-dimethoxypropyl]-6-[(2R,5S)-5-hydroxy-4-oxo-5-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-yl]-3,3-dimethyloxan-4-yl]oxypropyl]pyrrole-2,5-dione (PubChem CID 157404019) has the molecular formula C33H53NO9 and a molecular weight of 607.79 g/mol. Its IUPAC name is 1-[3-[(2R,4R,6S)-2-[(2S)-2,3-dimethoxypropyl]-6-[(2R,5S)-5-hydroxy-4-oxo-5-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-yl]-3,3-dimethyloxan-4-yl]oxypropyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[3-[(2R,4R,6S)-2-[(2S)-2,3-dimethoxypropyl]-6-[(2R,5S)-5-hydroxy-4-oxo-5-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-yl]-3,3-dimethyloxan-4-yl]oxypropyl]pyrrole-2,5-dione
• PubChem CID: 157404019
• Molecular Formula: C33H53NO9
• Molecular Weight: 607.79 g/mol
• Exact Mass: 607.37
• IUPAC Name: 1-[3-[(2R,4R,6S)-2-[(2S)-2,3-dimethoxypropyl]-6-[(2R,5S)-5-hydroxy-4-oxo-5-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-yl]-3,3-dimethyloxan-4-yl]oxypropyl]pyrrole-2,5-dione
• SMILES: C=C1C[C@](C)([C@H](O)C(=O)C[C@@H](C)[C@@H]2C[C@@H](OCCCN3C(=O)C=CC3=O)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C
• InChI: InChI=1S/C33H53NO9/c1-20(15-25(35)31(38)33(7)18-21(2)22(3)23(4)43-33)26-17-27(41-14-10-13-34-29(36)11-12-30(34)37)32(5,6)28(42-26)16-24(40-9)19-39-8/h11-12,20,22-24,26-28,31,38H,2,10,13-19H2,1,3-9H3/t20-,22-,23-,24+,26+,27-,28-,31-,33-/m1/s1
• InChIKey: MYUBTNFWXJMYTF-XVMNHTMMSA-N
• XLogP: 3.64
• TPSA: 120.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.79
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R,4R,6S)-2-[(2S)-2,3-dimethoxypropyl]-6-[(2R,5S)-5-hydroxy-4-oxo-5-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-yl]-3,3-dimethyloxan-4-yl]oxypropyl]pyrrole-2,5-dione?

The IUPAC name of 1-[3-[(2R,4R,6S)-2-[(2S)-2,3-dimethoxypropyl]-6-[(2R,5S)-5-hydroxy-4-oxo-5-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-yl]-3,3-dimethyloxan-4-yl]oxypropyl]pyrrole-2,5-dione (CID 157404019) is 1-[3-[(2R,4R,6S)-2-[(2S)-2,3-dimethoxypropyl]-6-[(2R,5S)-5-hydroxy-4-oxo-5-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-yl]-3,3-dimethyloxan-4-yl]oxypropyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[3-[(2R,4R,6S)-2-[(2S)-2,3-dimethoxypropyl]-6-[(2R,5S)-5-hydroxy-4-oxo-5-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-yl]-3,3-dimethyloxan-4-yl]oxypropyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[3-[(2R,4R,6S)-2-[(2S)-2,3-dimethoxypropyl]-6-[(2R,5S)-5-hydroxy-4-oxo-5-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-yl]-3,3-dimethyloxan-4-yl]oxypropyl]pyrrole-2,5-dione is C=C1C[C@](C)([C@H](O)C(=O)C[C@@H](C)[C@@H]2C[C@@H](OCCCN3C(=O)C=CC3=O)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C.

What is the InChIKey of 1-[3-[(2R,4R,6S)-2-[(2S)-2,3-dimethoxypropyl]-6-[(2R,5S)-5-hydroxy-4-oxo-5-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-yl]-3,3-dimethyloxan-4-yl]oxypropyl]pyrrole-2,5-dione?

The InChIKey is MYUBTNFWXJMYTF-XVMNHTMMSA-N. The full InChI is InChI=1S/C33H53NO9/c1-20(15-25(35)31(38)33(7)18-21(2)22(3)23(4)43-33)26-17-27(41-14-10-13-34-29(36)11-12-30(34)37)32(5,6)28(42-26)16-24(40-9)19-39-8/h11-12,20,22-24,26-28,31,38H,2,10,13-19H2,1,3-9H3/t20-,22-,23-,24+,26+,27-,28-,31-,33-/m1/s1.

What are the key properties of 1-[3-[(2R,4R,6S)-2-[(2S)-2,3-dimethoxypropyl]-6-[(2R,5S)-5-hydroxy-4-oxo-5-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-yl]-3,3-dimethyloxan-4-yl]oxypropyl]pyrrole-2,5-dione?

1-[3-[(2R,4R,6S)-2-[(2S)-2,3-dimethoxypropyl]-6-[(2R,5S)-5-hydroxy-4-oxo-5-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-yl]-3,3-dimethyloxan-4-yl]oxypropyl]pyrrole-2,5-dione has a molecular weight of 607.79 g/mol, XLogP of 3.64, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2R,4R,6S)-2-[(2S)-2,3-dimethoxypropyl]-6-[(2R,5S)-5-hydroxy-4-oxo-5-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-yl]-3,3-dimethyloxan-4-yl]oxypropyl]pyrrole-2,5-dione is sourced from PubChem (CID 157404019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).