(15E,17E,19E,21E,23E)-25-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid

C40H61NO15 — CID 118689583

About (15E,17E,19E,21E,23E)-25-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid

(15E,17E,19E,21E,23E)-25-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid (PubChem CID 118689583) has the molecular formula C40H61NO15 and a molecular weight of 795.92 g/mol. Its IUPAC name is (15E,17E,19E,21E,23E)-25-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid.

Molecular Properties

• Compound Name: (15E,17E,19E,21E,23E)-25-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid
• PubChem CID: 118689583
• Molecular Formula: C40H61NO15
• Molecular Weight: 795.92 g/mol
• Exact Mass: 795.40
• IUPAC Name: (15E,17E,19E,21E,23E)-25-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid
• SMILES: CCC(C)C1C/C=C\C=C\C=C\C=C\C=C\C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@H]2O)CC2OC(O)(CC(O)C(O)CCC(=O)CC(O)CC(=O)O1)CC(O)C2C(=O)O
• InChI: InChI=1S/C40H61NO15/c1-4-23(2)31-15-13-11-9-7-5-6-8-10-12-14-27(54-39-37(49)35(41)36(48)24(3)53-39)20-32-34(38(50)51)30(46)22-40(52,56-32)21-29(45)28(44)17-16-25(42)18-26(43)19-33(47)55-31/h5-14,23-24,26-32,34-37,39,43-46,48-49,52H,4,15-22,41H2,1-3H3,(H,50,51)/b6-5+,9-7+,10-8+,13-11-,14-12+/t23?,24-,26?,27?,28?,29?,30?,31?,32?,34?,35+,36-,37-,39+,40?/m1/s1
• InChIKey: ISJFQHRNXXQEGT-QBNIZXKLSA-N
• XLogP: 0.84
• TPSA: 275.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.92
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (15E,17E,19E,21E,23E)-25-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid?

The IUPAC name of (15E,17E,19E,21E,23E)-25-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid (CID 118689583) is (15E,17E,19E,21E,23E)-25-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid.

What is the SMILES notation for (15E,17E,19E,21E,23E)-25-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid?

The canonical SMILES for (15E,17E,19E,21E,23E)-25-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid is CCC(C)C1C/C=C\C=C\C=C\C=C\C=C\C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@H]2O)CC2OC(O)(CC(O)C(O)CCC(=O)CC(O)CC(=O)O1)CC(O)C2C(=O)O.

What is the InChIKey of (15E,17E,19E,21E,23E)-25-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid?

The InChIKey is ISJFQHRNXXQEGT-QBNIZXKLSA-N. The full InChI is InChI=1S/C40H61NO15/c1-4-23(2)31-15-13-11-9-7-5-6-8-10-12-14-27(54-39-37(49)35(41)36(48)24(3)53-39)20-32-34(38(50)51)30(46)22-40(52,56-32)21-29(45)28(44)17-16-25(42)18-26(43)19-33(47)55-31/h5-14,23-24,26-32,34-37,39,43-46,48-49,52H,4,15-22,41H2,1-3H3,(H,50,51)/b6-5+,9-7+,10-8+,13-11-,14-12+/t23?,24-,26?,27?,28?,29?,30?,31?,32?,34?,35+,36-,37-,39+,40?/m1/s1.

What are the key properties of (15E,17E,19E,21E,23E)-25-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid?

(15E,17E,19E,21E,23E)-25-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid has a molecular weight of 795.92 g/mol, XLogP of 0.84, 5 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (15E,17E,19E,21E,23E)-25-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid is sourced from PubChem (CID 118689583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).