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

C33H48N2O13 — CID 178014824

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

(3S,5R,8E,12R,14E,16E,18E,20E,22R,25R)-22-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,26-tetrahydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxamide (PubChem CID 178014824) has the molecular formula C33H48N2O13 and a molecular weight of 680.75 g/mol. Its IUPAC name is (3S,5R,8E,12R,14E,16E,18E,20E,22R,25R)-22-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,26-tetrahydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxamide.

Molecular Properties

• Compound Name: (3S,5R,8E,12R,14E,16E,18E,20E,22R,25R)-22-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,26-tetrahydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxamide
• PubChem CID: 178014824
• Molecular Formula: C33H48N2O13
• Molecular Weight: 680.75 g/mol
• Exact Mass: 680.32
• IUPAC Name: (3S,5R,8E,12R,14E,16E,18E,20E,22R,25R)-22-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,26-tetrahydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxamide
• SMILES: C[C@@H]1C/C=C\C=C\C=C\C=C\[C@H](OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2OC(O)(CC(O)[C@H]2C(=O)NO)C[C@@H](O)C[C@H]2OC2/C=C\C(=O)O1
• InChI: InChI=1S/C33H48N2O13/c1-18-10-8-6-4-3-5-7-9-11-21(46-32-30(40)28(34)29(39)19(2)45-32)15-25-27(31(41)35-43)22(37)17-33(42,48-25)16-20(36)14-24-23(47-24)12-13-26(38)44-18/h3-9,11-13,18-25,27-30,32,36-37,39-40,42-43H,10,14-17,34H2,1-2H3,(H,35,41)/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: FWTXQNZSFVQONY-DYZSMYMJSA-N
• XLogP: -0.46
• TPSA: 243.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.75
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,5R,8E,12R,14E,16E,18E,20E,22R,25R)-22-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,26-tetrahydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxamide (CID 178014824) is (3S,5R,8E,12R,14E,16E,18E,20E,22R,25R)-22-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,26-tetrahydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxamide.

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

The canonical SMILES for (3S,5R,8E,12R,14E,16E,18E,20E,22R,25R)-22-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,26-tetrahydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxamide is C[C@@H]1C/C=C\C=C\C=C\C=C\[C@H](OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2OC(O)(CC(O)[C@H]2C(=O)NO)C[C@@H](O)C[C@H]2OC2/C=C\C(=O)O1.

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

The InChIKey is FWTXQNZSFVQONY-DYZSMYMJSA-N. The full InChI is InChI=1S/C33H48N2O13/c1-18-10-8-6-4-3-5-7-9-11-21(46-32-30(40)28(34)29(39)19(2)45-32)15-25-27(31(41)35-43)22(37)17-33(42,48-25)16-20(36)14-24-23(47-24)12-13-26(38)44-18/h3-9,11-13,18-25,27-30,32,36-37,39-40,42-43H,10,14-17,34H2,1-2H3,(H,35,41)/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 (3S,5R,8E,12R,14E,16E,18E,20E,22R,25R)-22-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,26-tetrahydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxamide?

(3S,5R,8E,12R,14E,16E,18E,20E,22R,25R)-22-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,26-tetrahydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxamide has a molecular weight of 680.75 g/mol, XLogP of -0.46, 3 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,8E,12R,14E,16E,18E,20E,22R,25R)-22-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,26-tetrahydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxamide is sourced from PubChem (CID 178014824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).