(2S,3S,4S,5R,6S)-6-[[4,5-dihydroxy-6-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid

C29H33N3O12 — CID 163137286

About (2S,3S,4S,5R,6S)-6-[[4,5-dihydroxy-6-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[[4,5-dihydroxy-6-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid (PubChem CID 163137286) has the molecular formula C29H33N3O12 and a molecular weight of 615.59 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[[4,5-dihydroxy-6-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[[4,5-dihydroxy-6-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid
• PubChem CID: 163137286
• Molecular Formula: C29H33N3O12
• Molecular Weight: 615.59 g/mol
• Exact Mass: 615.21
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[[4,5-dihydroxy-6-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid
• SMILES: CNCCOc1ccc(C2C=C(O)c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@](O)(CC5=NC=NC5)[C@@H](O)[C@H]4O)c(OC)c3O)O2)cc1
• InChI: InChI=1S/C29H33N3O12/c1-30-7-8-41-16-5-3-14(4-6-16)18-9-17(33)21-19(42-18)10-20(24(40-2)22(21)34)43-28-23(35)25(36)29(39,26(44-28)27(37)38)11-15-12-31-13-32-15/h3-6,9-10,13,18,23,25-26,28,30,33-36,39H,7-8,11-12H2,1-2H3,(H,37,38)/t18?,23-,25+,26-,28-,29+/m1/s1
• InChIKey: MAPANVNCQMWBLN-KOYLBVHKSA-N
• XLogP: 0.55
• TPSA: 221.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.59
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[[4,5-dihydroxy-6-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[[4,5-dihydroxy-6-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid (CID 163137286) is (2S,3S,4S,5R,6S)-6-[[4,5-dihydroxy-6-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[[4,5-dihydroxy-6-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[[4,5-dihydroxy-6-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid is CNCCOc1ccc(C2C=C(O)c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@](O)(CC5=NC=NC5)[C@@H](O)[C@H]4O)c(OC)c3O)O2)cc1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[[4,5-dihydroxy-6-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid?

The InChIKey is MAPANVNCQMWBLN-KOYLBVHKSA-N. The full InChI is InChI=1S/C29H33N3O12/c1-30-7-8-41-16-5-3-14(4-6-16)18-9-17(33)21-19(42-18)10-20(24(40-2)22(21)34)43-28-23(35)25(36)29(39,26(44-28)27(37)38)11-15-12-31-13-32-15/h3-6,9-10,13,18,23,25-26,28,30,33-36,39H,7-8,11-12H2,1-2H3,(H,37,38)/t18?,23-,25+,26-,28-,29+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[[4,5-dihydroxy-6-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[[4,5-dihydroxy-6-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid has a molecular weight of 615.59 g/mol, XLogP of 0.55, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[[4,5-dihydroxy-6-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 163137286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).