(1S,3R,5R,7E,11R,12S,13E,15E,17E,19E,21R,23R,24S,25R)-21-[(2S,3S,4R,5R,6S)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid

C36H53NO14 — CID 162871938

About (1S,3R,5R,7E,11R,12S,13E,15E,17E,19E,21R,23R,24S,25R)-21-[(2S,3S,4R,5R,6S)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid

(1S,3R,5R,7E,11R,12S,13E,15E,17E,19E,21R,23R,24S,25R)-21-[(2S,3S,4R,5R,6S)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid (PubChem CID 162871938) has the molecular formula C36H53NO14 and a molecular weight of 723.81 g/mol. Its IUPAC name is (1S,3R,5R,7E,11R,12S,13E,15E,17E,19E,21R,23R,24S,25R)-21-[(2S,3S,4R,5R,6S)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-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,12S,13E,15E,17E,19E,21R,23R,24S,25R)-21-[(2S,3S,4R,5R,6S)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
• PubChem CID: 162871938
• Molecular Formula: C36H53NO14
• Molecular Weight: 723.81 g/mol
• Exact Mass: 723.35
• IUPAC Name: (1S,3R,5R,7E,11R,12S,13E,15E,17E,19E,21R,23R,24S,25R)-21-[(2S,3S,4R,5R,6S)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H](O)[C@@H](O[C@H]2/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](C)OC(=O)/C=C/C[C@@H](O)C[C@@H](O)C[C@@]3(O)C[C@@H](O)[C@H](C(=O)O)[C@@H](C2)O3)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C36H53NO14/c1-20-12-9-7-5-6-8-10-14-26(50-35-33(44)31(37-23(4)38)32(43)22(3)49-35)17-28-30(34(45)46)27(41)19-36(47,51-28)18-25(40)16-24(39)13-11-15-29(42)48-21(20)2/h5-12,14-15,20-22,24-28,30-33,35,39-41,43-44,47H,13,16-19H2,1-4H3,(H,37,38)(H,45,46)/b7-5+,8-6+,12-9+,14-10+,15-11+/t20-,21+,22-,24+,25+,26-,27+,28+,30-,31+,32-,33-,35+,36-/m0/s1
• InChIKey: ZKLUUDVGZIAPMZ-NRMZOWGRSA-N
• XLogP: 0.53
• TPSA: 241.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.81
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7E,11R,12S,13E,15E,17E,19E,21R,23R,24S,25R)-21-[(2S,3S,4R,5R,6S)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-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,12S,13E,15E,17E,19E,21R,23R,24S,25R)-21-[(2S,3S,4R,5R,6S)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid (CID 162871938) is (1S,3R,5R,7E,11R,12S,13E,15E,17E,19E,21R,23R,24S,25R)-21-[(2S,3S,4R,5R,6S)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-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,12S,13E,15E,17E,19E,21R,23R,24S,25R)-21-[(2S,3S,4R,5R,6S)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-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,12S,13E,15E,17E,19E,21R,23R,24S,25R)-21-[(2S,3S,4R,5R,6S)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid is CC(=O)N[C@H]1[C@H](O)[C@@H](O[C@H]2/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](C)OC(=O)/C=C/C[C@@H](O)C[C@@H](O)C[C@@]3(O)C[C@@H](O)[C@H](C(=O)O)[C@@H](C2)O3)O[C@@H](C)[C@@H]1O.

What is the InChIKey of (1S,3R,5R,7E,11R,12S,13E,15E,17E,19E,21R,23R,24S,25R)-21-[(2S,3S,4R,5R,6S)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid?

The InChIKey is ZKLUUDVGZIAPMZ-NRMZOWGRSA-N. The full InChI is InChI=1S/C36H53NO14/c1-20-12-9-7-5-6-8-10-14-26(50-35-33(44)31(37-23(4)38)32(43)22(3)49-35)17-28-30(34(45)46)27(41)19-36(47,51-28)18-25(40)16-24(39)13-11-15-29(42)48-21(20)2/h5-12,14-15,20-22,24-28,30-33,35,39-41,43-44,47H,13,16-19H2,1-4H3,(H,37,38)(H,45,46)/b7-5+,8-6+,12-9+,14-10+,15-11+/t20-,21+,22-,24+,25+,26-,27+,28+,30-,31+,32-,33-,35+,36-/m0/s1.

What are the key properties of (1S,3R,5R,7E,11R,12S,13E,15E,17E,19E,21R,23R,24S,25R)-21-[(2S,3S,4R,5R,6S)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid?

(1S,3R,5R,7E,11R,12S,13E,15E,17E,19E,21R,23R,24S,25R)-21-[(2S,3S,4R,5R,6S)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid has a molecular weight of 723.81 g/mol, XLogP of 0.53, 4 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,12S,13E,15E,17E,19E,21R,23R,24S,25R)-21-[(2S,3S,4R,5R,6S)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid is sourced from PubChem (CID 162871938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).