(7E,13E,15E,17E,19E)-21-[(2R,3S,4S,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 121324291

IUPAC(7E,13E,15E,17E,19E)-21-[(2R,3S,4S,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
SMILESCCCCC1C/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)CC(O)C/C=C/C(=O)O1)CC(O)C2C(=O)O
InChIInChI=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
InChIKeyUZTAVQKSFMZPBV-CZBHHOSUSA-N
MW709.83 g/mol
LogP1.27
Rot. Bonds6

About (7E,13E,15E,17E,19E)-21-[(2R,3S,4S,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

(7E,13E,15E,17E,19E)-21-[(2R,3S,4S,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 121324291) has the molecular formula C36H55NO13 and a molecular weight of 709.83 g/mol. Its IUPAC name is (7E,13E,15E,17E,19E)-21-[(2R,3S,4S,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(7E,13E,15E,17E,19E)-21-[(2R,3S,4S,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 CID121324291
Molecular FormulaC36H55NO13
Molecular Weight709.83 g/mol
Exact Mass709.37
IUPAC Name(7E,13E,15E,17E,19E)-21-[(2R,3S,4S,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
SMILESCCCCC1C/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)CC(O)C/C=C/C(=O)O1)CC(O)C2C(=O)O
InChIInChI=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
InChIKeyUZTAVQKSFMZPBV-CZBHHOSUSA-N
XLogP1.27
TPSA238.69 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.83
LogP ≤ 51.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze (7E,13E,15E,17E,19E)-21-[(2R,3S,4S,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7E,13E,15E,17E,19E)-21-[(2R,3S,4S,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 (7E,13E,15E,17E,19E)-21-[(2R,3S,4S,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 121324291) is (7E,13E,15E,17E,19E)-21-[(2R,3S,4S,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 (7E,13E,15E,17E,19E)-21-[(2R,3S,4S,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 (7E,13E,15E,17E,19E)-21-[(2R,3S,4S,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 CCCCC1C/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)CC(O)C/C=C/C(=O)O1)CC(O)C2C(=O)O.
What is the InChIKey of (7E,13E,15E,17E,19E)-21-[(2R,3S,4S,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-CZBHHOSUSA-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 (7E,13E,15E,17E,19E)-21-[(2R,3S,4S,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?
(7E,13E,15E,17E,19E)-21-[(2R,3S,4S,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 (7E,13E,15E,17E,19E)-21-[(2R,3S,4S,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 121324291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).