(4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one

C33H41N3O11 — CID 163117238

About (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one

(4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one (PubChem CID 163117238) has the molecular formula C33H41N3O11 and a molecular weight of 655.70 g/mol. Its IUPAC name is (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
• PubChem CID: 163117238
• Molecular Formula: C33H41N3O11
• Molecular Weight: 655.70 g/mol
• Exact Mass: 655.27
• IUPAC Name: (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
• SMILES: Cc1cc(=O)c2cc3c(cc2o1)O[C@](C)(CC[C@@H]1CNC(=O)C1)[C@H](OOC[C@H](O)[C@](O)(Cn1ccc2[nH]ccc21)[C@H](O)[C@H](O)CO)C3
• InChI: InChI=1S/C33H41N3O11/c1-18-9-24(38)21-11-20-12-29(32(2,46-26(20)13-27(21)45-18)6-3-19-10-30(41)35-14-19)47-44-16-28(40)33(43,31(42)25(39)15-37)17-36-8-5-22-23(36)4-7-34-22/h4-5,7-9,11,13,19,25,28-29,31,34,37,39-40,42-43H,3,6,10,12,14-17H2,1-2H3,(H,35,41)/t19-,25+,28-,29+,31+,32+,33+/m0/s1
• InChIKey: AGEVGOPKJFWXJA-FHOLWABTSA-N
• XLogP: 0.82
• TPSA: 208.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.70
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

The IUPAC name of (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one (CID 163117238) is (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one.

What is the SMILES notation for (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

The canonical SMILES for (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one is Cc1cc(=O)c2cc3c(cc2o1)O[C@](C)(CC[C@@H]1CNC(=O)C1)[C@H](OOC[C@H](O)[C@](O)(Cn1ccc2[nH]ccc21)[C@H](O)[C@H](O)CO)C3.

What is the InChIKey of (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

The InChIKey is AGEVGOPKJFWXJA-FHOLWABTSA-N. The full InChI is InChI=1S/C33H41N3O11/c1-18-9-24(38)21-11-20-12-29(32(2,46-26(20)13-27(21)45-18)6-3-19-10-30(41)35-14-19)47-44-16-28(40)33(43,31(42)25(39)15-37)17-36-8-5-22-23(36)4-7-34-22/h4-5,7-9,11,13,19,25,28-29,31,34,37,39-40,42-43H,3,6,10,12,14-17H2,1-2H3,(H,35,41)/t19-,25+,28-,29+,31+,32+,33+/m0/s1.

What are the key properties of (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

(4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one has a molecular weight of 655.70 g/mol, XLogP of 0.82, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 163117238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).