16-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid

C33H47NO13 — CID 4979463

About 16-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid

16-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid (PubChem CID 4979463) has the molecular formula C33H47NO13 and a molecular weight of 665.73 g/mol. Its IUPAC name is 16-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid.

Molecular Properties

• Compound Name: 16-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid
• PubChem CID: 4979463
• Molecular Formula: C33H47NO13
• Molecular Weight: 665.73 g/mol
• Exact Mass: 665.30
• IUPAC Name: 16-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid
• SMILES: CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC2OC2C=CC(=O)O1
• InChI: InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-22(46-33-31(41)29(34)30(40)19(2)45-33)17-24(38)28(32(42)43)23(37)15-20(35)14-21(36)16-26-25(47-26)12-13-27(39)44-18/h3-9,11-13,18-19,21-26,28-31,33,36-38,40-41H,10,14-17,34H2,1-2H3,(H,42,43)
• InChIKey: LAPDSIDJFKMDJP-UHFFFAOYSA-N
• XLogP: -0.04
• TPSA: 238.83 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	-0.04
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 16-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid?

The IUPAC name of 16-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid (CID 4979463) is 16-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid.

What is the SMILES notation for 16-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid?

The canonical SMILES for 16-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid is CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC2OC2C=CC(=O)O1.

What is the InChIKey of 16-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid?

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

What are the key properties of 16-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid?

16-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid has a molecular weight of 665.73 g/mol, XLogP of -0.04, 3 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid is sourced from PubChem (CID 4979463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).