(17Z,19Z,21Z)-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,27-pentahydroxy-9-oxo-11-propan-2-yl-10,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid

C37H59NO14 — CID 20842352

About (17Z,19Z,21Z)-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,27-pentahydroxy-9-oxo-11-propan-2-yl-10,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid

(17Z,19Z,21Z)-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,27-pentahydroxy-9-oxo-11-propan-2-yl-10,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid (PubChem CID 20842352) has the molecular formula C37H59NO14 and a molecular weight of 741.87 g/mol. Its IUPAC name is (17Z,19Z,21Z)-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,27-pentahydroxy-9-oxo-11-propan-2-yl-10,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid.

Molecular Properties

• Compound Name: (17Z,19Z,21Z)-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,27-pentahydroxy-9-oxo-11-propan-2-yl-10,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid
• PubChem CID: 20842352
• Molecular Formula: C37H59NO14
• Molecular Weight: 741.87 g/mol
• Exact Mass: 741.39
• IUPAC Name: (17Z,19Z,21Z)-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,27-pentahydroxy-9-oxo-11-propan-2-yl-10,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid
• SMILES: CC(C)C1CCCC=C/C=C\C=C/C=C\C(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(=O)O1)CC(O)C2C(=O)O
• InChI: InChI=1S/C37H59NO14/c1-21(2)28-14-12-10-8-6-4-5-7-9-11-13-24(50-36-34(45)32(38)33(44)22(3)49-36)18-29-31(35(46)47)27(42)20-37(48,52-29)19-23(39)17-26(41)25(40)15-16-30(43)51-28/h4-9,11,13,21-29,31-34,36,39-42,44-45,48H,10,12,14-20,38H2,1-3H3,(H,46,47)/b5-4-,8-6?,9-7-,13-11-
• InChIKey: HCAJMOSNTHQEGE-UWJHBVMWSA-N
• XLogP: 0.71
• TPSA: 258.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.87
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (17Z,19Z,21Z)-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,27-pentahydroxy-9-oxo-11-propan-2-yl-10,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid?

The IUPAC name of (17Z,19Z,21Z)-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,27-pentahydroxy-9-oxo-11-propan-2-yl-10,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid (CID 20842352) is (17Z,19Z,21Z)-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,27-pentahydroxy-9-oxo-11-propan-2-yl-10,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid.

What is the SMILES notation for (17Z,19Z,21Z)-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,27-pentahydroxy-9-oxo-11-propan-2-yl-10,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid?

The canonical SMILES for (17Z,19Z,21Z)-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,27-pentahydroxy-9-oxo-11-propan-2-yl-10,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid is CC(C)C1CCCC=C/C=C\C=C/C=C\C(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(=O)O1)CC(O)C2C(=O)O.

What is the InChIKey of (17Z,19Z,21Z)-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,27-pentahydroxy-9-oxo-11-propan-2-yl-10,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid?

The InChIKey is HCAJMOSNTHQEGE-UWJHBVMWSA-N. The full InChI is InChI=1S/C37H59NO14/c1-21(2)28-14-12-10-8-6-4-5-7-9-11-13-24(50-36-34(45)32(38)33(44)22(3)49-36)18-29-31(35(46)47)27(42)20-37(48,52-29)19-23(39)17-26(41)25(40)15-16-30(43)51-28/h4-9,11,13,21-29,31-34,36,39-42,44-45,48H,10,12,14-20,38H2,1-3H3,(H,46,47)/b5-4-,8-6?,9-7-,13-11-.

What are the key properties of (17Z,19Z,21Z)-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,27-pentahydroxy-9-oxo-11-propan-2-yl-10,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid?

(17Z,19Z,21Z)-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,27-pentahydroxy-9-oxo-11-propan-2-yl-10,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid has a molecular weight of 741.87 g/mol, XLogP of 0.71, 4 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (17Z,19Z,21Z)-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,27-pentahydroxy-9-oxo-11-propan-2-yl-10,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid is sourced from PubChem (CID 20842352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).