(1S,3R,5S,7S,8E,12R,14E,16E,18E,20E,22R,24R,25S,26S)-22-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid

C33H47NO13 — CID 125127449

About (1S,3R,5S,7S,8E,12R,14E,16E,18E,20E,22R,24R,25S,26S)-22-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid

(1S,3R,5S,7S,8E,12R,14E,16E,18E,20E,22R,24R,25S,26S)-22-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid (PubChem CID 125127449) has the molecular formula C33H47NO13 and a molecular weight of 665.73 g/mol. Its IUPAC name is (1S,3R,5S,7S,8E,12R,14E,16E,18E,20E,22R,24R,25S,26S)-22-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3R,5S,7S,8E,12R,14E,16E,18E,20E,22R,24R,25S,26S)-22-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
• PubChem CID: 125127449
• Molecular Formula: C33H47NO13
• Molecular Weight: 665.73 g/mol
• Exact Mass: 665.30
• IUPAC Name: (1S,3R,5S,7S,8E,12R,14E,16E,18E,20E,22R,24R,25S,26S)-22-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
• SMILES: C[C@@H]1C/C=C\C=C\C=C\C=C\[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)C[C@@H]3O[C@H]3/C=C\C(=O)O1)C[C@H](O)[C@@H]2C(=O)O
• InChI: InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6-,11-9+,13-12-/t18-,19-,20-,21+,22+,23+,24+,25-,27+,28+,29+,30+,32+,33+/m1/s1
• InChIKey: NCXMLFZGDNKEPB-NUNWZPIUSA-N
• XLogP: 0.12
• TPSA: 230.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.73
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7S,8E,12R,14E,16E,18E,20E,22R,24R,25S,26S)-22-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid?

The IUPAC name of (1S,3R,5S,7S,8E,12R,14E,16E,18E,20E,22R,24R,25S,26S)-22-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid (CID 125127449) is (1S,3R,5S,7S,8E,12R,14E,16E,18E,20E,22R,24R,25S,26S)-22-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid.

What is the SMILES notation for (1S,3R,5S,7S,8E,12R,14E,16E,18E,20E,22R,24R,25S,26S)-22-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid?

The canonical SMILES for (1S,3R,5S,7S,8E,12R,14E,16E,18E,20E,22R,24R,25S,26S)-22-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid is C[C@@H]1C/C=C\C=C\C=C\C=C\[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)C[C@@H]3O[C@H]3/C=C\C(=O)O1)C[C@H](O)[C@@H]2C(=O)O.

What is the InChIKey of (1S,3R,5S,7S,8E,12R,14E,16E,18E,20E,22R,24R,25S,26S)-22-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid?

The InChIKey is NCXMLFZGDNKEPB-NUNWZPIUSA-N. The full InChI is InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6-,11-9+,13-12-/t18-,19-,20-,21+,22+,23+,24+,25-,27+,28+,29+,30+,32+,33+/m1/s1.

What are the key properties of (1S,3R,5S,7S,8E,12R,14E,16E,18E,20E,22R,24R,25S,26S)-22-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid?

(1S,3R,5S,7S,8E,12R,14E,16E,18E,20E,22R,24R,25S,26S)-22-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid has a molecular weight of 665.73 g/mol, XLogP of 0.12, 3 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5S,7S,8E,12R,14E,16E,18E,20E,22R,24R,25S,26S)-22-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid is sourced from PubChem (CID 125127449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).