(2S,4S,5R,6R)-4-hydroxy-5-[1-[7-hydroxy-5-methyl-4-oxo-8-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-2-methyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C29H41NO15 — CID 52953090

About (2S,4S,5R,6R)-4-hydroxy-5-[1-[7-hydroxy-5-methyl-4-oxo-8-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-2-methyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-4-hydroxy-5-[1-[7-hydroxy-5-methyl-4-oxo-8-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-2-methyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 52953090) has the molecular formula C29H41NO15 and a molecular weight of 643.64 g/mol. Its IUPAC name is (2S,4S,5R,6R)-4-hydroxy-5-[1-[7-hydroxy-5-methyl-4-oxo-8-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-2-methyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-4-hydroxy-5-[1-[7-hydroxy-5-methyl-4-oxo-8-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-2-methyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 52953090
• Molecular Formula: C29H41NO15
• Molecular Weight: 643.64 g/mol
• Exact Mass: 643.25
• IUPAC Name: (2S,4S,5R,6R)-4-hydroxy-5-[1-[7-hydroxy-5-methyl-4-oxo-8-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-2-methyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: C/C(CC1CC(=O)c2c(C)cc(O)c(C3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2O1)=N\[C@H]1[C@H]([C@@H](O)[C@@H](O)CO)O[C@](C)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C29H41NO15/c1-10-4-13(33)19(26-24(40)23(39)22(38)17(9-32)44-26)25-18(10)14(34)6-12(43-25)5-11(2)30-20-15(35)7-29(3,28(41)42)45-27(20)21(37)16(36)8-31/h4,12,15-17,20-24,26-27,31-33,35-40H,5-9H2,1-3H3,(H,41,42)/b30-11+/t12?,15-,16-,17-,20+,21-,22-,23+,24-,26?,27+,29-/m0/s1
• InChIKey: VSDINDFSLOURKP-TYZVOLERSA-N
• XLogP: -2.52
• TPSA: 276.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.64
LogP ≤ 5	-2.52
H-Bond Donors ≤ 5	10
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 (2S,4S,5R,6R)-4-hydroxy-5-[1-[7-hydroxy-5-methyl-4-oxo-8-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-2-methyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-4-hydroxy-5-[1-[7-hydroxy-5-methyl-4-oxo-8-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-2-methyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 52953090) is (2S,4S,5R,6R)-4-hydroxy-5-[1-[7-hydroxy-5-methyl-4-oxo-8-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-2-methyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-4-hydroxy-5-[1-[7-hydroxy-5-methyl-4-oxo-8-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-2-methyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-4-hydroxy-5-[1-[7-hydroxy-5-methyl-4-oxo-8-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-2-methyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is C/C(CC1CC(=O)c2c(C)cc(O)c(C3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2O1)=N\[C@H]1[C@H]([C@@H](O)[C@@H](O)CO)O[C@](C)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2S,4S,5R,6R)-4-hydroxy-5-[1-[7-hydroxy-5-methyl-4-oxo-8-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-2-methyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is VSDINDFSLOURKP-TYZVOLERSA-N. The full InChI is InChI=1S/C29H41NO15/c1-10-4-13(33)19(26-24(40)23(39)22(38)17(9-32)44-26)25-18(10)14(34)6-12(43-25)5-11(2)30-20-15(35)7-29(3,28(41)42)45-27(20)21(37)16(36)8-31/h4,12,15-17,20-24,26-27,31-33,35-40H,5-9H2,1-3H3,(H,41,42)/b30-11+/t12?,15-,16-,17-,20+,21-,22-,23+,24-,26?,27+,29-/m0/s1.

What are the key properties of (2S,4S,5R,6R)-4-hydroxy-5-[1-[7-hydroxy-5-methyl-4-oxo-8-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-2-methyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4S,5R,6R)-4-hydroxy-5-[1-[7-hydroxy-5-methyl-4-oxo-8-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-2-methyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 643.64 g/mol, XLogP of -2.52, 9 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-4-hydroxy-5-[1-[7-hydroxy-5-methyl-4-oxo-8-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-2-yl]propan-2-ylideneamino]-2-methyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 52953090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).