[5-[(1R,2R)-2-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium

C33H35N4O14+ — CID 163178027

About [5-[(1R,2R)-2-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium

[5-[(1R,2R)-2-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium (PubChem CID 163178027) has the molecular formula C33H35N4O14+ and a molecular weight of 711.66 g/mol. Its IUPAC name is [5-[(1R,2R)-2-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium.

Molecular Properties

• Compound Name: [5-[(1R,2R)-2-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium
• PubChem CID: 163178027
• Molecular Formula: C33H35N4O14+
• Molecular Weight: 711.66 g/mol
• Exact Mass: 711.21
• IUPAC Name: [5-[(1R,2R)-2-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium
• SMILES: COc1c(O[C@@H]2O[C@H](C(=O)O)[C@](O)(CC3=NC=NC3)[C@@H](O)[C@H]2O)cc2c(c1O)C(O)=CC(c1ccc(O[C@H](CO)[C@H](O)C3=NC(=[NH2+])C=C3)cc1)O2
• InChI: InChI=1S/C33H34N4O14/c1-47-28-21(50-32-27(42)29(43)33(46,30(51-32)31(44)45)10-15-11-35-13-36-15)9-20-24(26(28)41)18(39)8-19(49-20)14-2-4-16(5-3-14)48-22(12-38)25(40)17-6-7-23(34)37-17/h2-9,13,19,22,25,27,29-30,32,34,38-43,46H,10-12H2,1H3,(H,44,45)/p+1/t19?,22-,25-,27-,29+,30-,32-,33+/m1/s1
• InChIKey: FSQZYBXXELDZLS-OJSPXAIFSA-O
• XLogP: -1.78
• TPSA: 287.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.66
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(1R,2R)-2-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium?

The IUPAC name of [5-[(1R,2R)-2-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium (CID 163178027) is [5-[(1R,2R)-2-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium.

What is the SMILES notation for [5-[(1R,2R)-2-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium?

The canonical SMILES for [5-[(1R,2R)-2-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium is COc1c(O[C@@H]2O[C@H](C(=O)O)[C@](O)(CC3=NC=NC3)[C@@H](O)[C@H]2O)cc2c(c1O)C(O)=CC(c1ccc(O[C@H](CO)[C@H](O)C3=NC(=[NH2+])C=C3)cc1)O2.

What is the InChIKey of [5-[(1R,2R)-2-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium?

The InChIKey is FSQZYBXXELDZLS-OJSPXAIFSA-O. The full InChI is InChI=1S/C33H34N4O14/c1-47-28-21(50-32-27(42)29(43)33(46,30(51-32)31(44)45)10-15-11-35-13-36-15)9-20-24(26(28)41)18(39)8-19(49-20)14-2-4-16(5-3-14)48-22(12-38)25(40)17-6-7-23(34)37-17/h2-9,13,19,22,25,27,29-30,32,34,38-43,46H,10-12H2,1H3,(H,44,45)/p+1/t19?,22-,25-,27-,29+,30-,32-,33+/m1/s1.

What are the key properties of [5-[(1R,2R)-2-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium?

[5-[(1R,2R)-2-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium has a molecular weight of 711.66 g/mol, XLogP of -1.78, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(1R,2R)-2-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium is sourced from PubChem (CID 163178027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).