(1S,3R,5R,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid

C36H55NO13 — CID 162869948

About (1S,3R,5R,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid

(1S,3R,5R,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid (PubChem CID 162869948) has the molecular formula C36H55NO13 and a molecular weight of 709.83 g/mol. Its IUPAC name is (1S,3R,5R,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3R,5R,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
• PubChem CID: 162869948
• Molecular Formula: C36H55NO13
• Molecular Weight: 709.83 g/mol
• Exact Mass: 709.37
• IUPAC Name: (1S,3R,5R,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
• SMILES: CCCC[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](O)C/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O
• InChI: InChI=1S/C36H55NO13/c1-3-4-14-25-15-10-8-6-5-7-9-11-16-26(49-35-33(43)31(37)32(42)22(2)47-35)19-28-30(34(44)45)27(40)21-36(46,50-28)20-24(39)18-23(38)13-12-17-29(41)48-25/h5-12,16-17,22-28,30-33,35,38-40,42-43,46H,3-4,13-15,18-21,37H2,1-2H3,(H,44,45)/b6-5+,9-7+,10-8+,16-11+,17-12+/t22-,23-,24-,25-,26+,27+,28+,30-,31-,32-,33-,35+,36+/m1/s1
• InChIKey: UZTAVQKSFMZPBV-LDCFTKHQSA-N
• XLogP: 1.27
• TPSA: 238.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.83
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid?

The IUPAC name of (1S,3R,5R,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid (CID 162869948) is (1S,3R,5R,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid.

What is the SMILES notation for (1S,3R,5R,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid?

The canonical SMILES for (1S,3R,5R,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid is CCCC[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](O)C/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O.

What is the InChIKey of (1S,3R,5R,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid?

The InChIKey is UZTAVQKSFMZPBV-LDCFTKHQSA-N. The full InChI is InChI=1S/C36H55NO13/c1-3-4-14-25-15-10-8-6-5-7-9-11-16-26(49-35-33(43)31(37)32(42)22(2)47-35)19-28-30(34(44)45)27(40)21-36(46,50-28)20-24(39)18-23(38)13-12-17-29(41)48-25/h5-12,16-17,22-28,30-33,35,38-40,42-43,46H,3-4,13-15,18-21,37H2,1-2H3,(H,44,45)/b6-5+,9-7+,10-8+,16-11+,17-12+/t22-,23-,24-,25-,26+,27+,28+,30-,31-,32-,33-,35+,36+/m1/s1.

What are the key properties of (1S,3R,5R,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid?

(1S,3R,5R,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid has a molecular weight of 709.83 g/mol, XLogP of 1.27, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5R,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid is sourced from PubChem (CID 162869948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).