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

C40H61NO14 — CID 176522595

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

(15Z,17E,19E,21E,23E)-25-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,9,29-tetrahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid (PubChem CID 176522595) has the molecular formula C40H61NO14 and a molecular weight of 779.92 g/mol. Its IUPAC name is (15Z,17E,19E,21E,23E)-25-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,9,29-tetrahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid.

Molecular Properties

• Compound Name: (15Z,17E,19E,21E,23E)-25-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,9,29-tetrahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid
• PubChem CID: 176522595
• Molecular Formula: C40H61NO14
• Molecular Weight: 779.92 g/mol
• Exact Mass: 779.41
• IUPAC Name: (15Z,17E,19E,21E,23E)-25-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,9,29-tetrahydroxy-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)CCCC(=O)CC(O)CC(=O)O1)CC(O)C2C(=O)O
• InChI: InChI=1S/C40H61NO14/c1-4-24(2)31-18-13-11-9-7-5-6-8-10-12-17-29(53-39-37(48)35(41)36(47)25(3)52-39)21-32-34(38(49)50)30(45)23-40(51,55-32)22-27(43)16-14-15-26(42)19-28(44)20-33(46)54-31/h5-13,17,24-25,27-32,34-37,39,43-45,47-48,51H,4,14-16,18-23,41H2,1-3H3,(H,49,50)/b6-5+,9-7-,10-8+,13-11+,17-12+/t24?,25-,27?,28?,29?,30?,31?,32?,34?,35+,36-,37+,39+,40?/m1/s1
• InChIKey: QHYNZYOPJOICJB-ULWQPWFNSA-N
• XLogP: 1.87
• TPSA: 255.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.92
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (15Z,17E,19E,21E,23E)-25-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,9,29-tetrahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid (CID 176522595) is (15Z,17E,19E,21E,23E)-25-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,9,29-tetrahydroxy-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 (15Z,17E,19E,21E,23E)-25-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,9,29-tetrahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid?

The canonical SMILES for (15Z,17E,19E,21E,23E)-25-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,9,29-tetrahydroxy-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)CCCC(=O)CC(O)CC(=O)O1)CC(O)C2C(=O)O.

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

The InChIKey is QHYNZYOPJOICJB-ULWQPWFNSA-N. The full InChI is InChI=1S/C40H61NO14/c1-4-24(2)31-18-13-11-9-7-5-6-8-10-12-17-29(53-39-37(48)35(41)36(47)25(3)52-39)21-32-34(38(49)50)30(45)23-40(51,55-32)22-27(43)16-14-15-26(42)19-28(44)20-33(46)54-31/h5-13,17,24-25,27-32,34-37,39,43-45,47-48,51H,4,14-16,18-23,41H2,1-3H3,(H,49,50)/b6-5+,9-7-,10-8+,13-11+,17-12+/t24?,25-,27?,28?,29?,30?,31?,32?,34?,35+,36-,37+,39+,40?/m1/s1.

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

(15Z,17E,19E,21E,23E)-25-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,9,29-tetrahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid has a molecular weight of 779.92 g/mol, XLogP of 1.87, 5 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (15Z,17E,19E,21E,23E)-25-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,9,29-tetrahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid is sourced from PubChem (CID 176522595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).