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

C35H53NO14 — CID 166642652

IUPAC(1R,3S,5R,6R,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-1,3,5,6,25-pentahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
SMILESCC[C@H]1/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)/C=C/C(=O)O[C@@H]1C)C[C@H](O)[C@H]2C(=O)O
InChIInChI=1S/C35H53NO14/c1-4-21-11-9-7-5-6-8-10-12-23(49-34-32(43)30(36)31(42)20(3)48-34)16-27-29(33(44)45)26(40)18-35(46,50-27)17-22(37)15-25(39)24(38)13-14-28(41)47-19(21)2/h5-14,19-27,29-32,34,37-40,42-43,46H,4,15-18,36H2,1-3H3,(H,44,45)/b7-5+,8-6+,11-9+,12-10+,14-13+/t19-,20-,21+,22+,23+,24-,25-,26+,27+,29-,30+,31-,32+,34+,35-/m1/s1
InChIKeyZWRUZDWTNUEYFO-ITKBNLRKSA-N
MW711.80 g/mol
LogP-0.29
Rot. Bonds4

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

(1R,3S,5R,6R,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-1,3,5,6,25-pentahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid (PubChem CID 166642652) has the molecular formula C35H53NO14 and a molecular weight of 711.80 g/mol. Its IUPAC name is (1R,3S,5R,6R,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-1,3,5,6,25-pentahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5R,6R,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-1,3,5,6,25-pentahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
PubChem CID166642652
Molecular FormulaC35H53NO14
Molecular Weight711.80 g/mol
Exact Mass711.35
IUPAC Name(1R,3S,5R,6R,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-1,3,5,6,25-pentahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
SMILESCC[C@H]1/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)/C=C/C(=O)O[C@@H]1C)C[C@H](O)[C@H]2C(=O)O
InChIInChI=1S/C35H53NO14/c1-4-21-11-9-7-5-6-8-10-12-23(49-34-32(43)30(36)31(42)20(3)48-34)16-27-29(33(44)45)26(40)18-35(46,50-27)17-22(37)15-25(39)24(38)13-14-28(41)47-19(21)2/h5-14,19-27,29-32,34,37-40,42-43,46H,4,15-18,36H2,1-3H3,(H,44,45)/b7-5+,8-6+,11-9+,12-10+,14-13+/t19-,20-,21+,22+,23+,24-,25-,26+,27+,29-,30+,31-,32+,34+,35-/m1/s1
InChIKeyZWRUZDWTNUEYFO-ITKBNLRKSA-N
XLogP-0.29
TPSA258.92 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.80
LogP ≤ 5-0.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze (1R,3S,5R,6R,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-1,3,5,6,25-pentahydroxy-11-methyl-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 (1R,3S,5R,6R,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-1,3,5,6,25-pentahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid?
The IUPAC name of (1R,3S,5R,6R,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-1,3,5,6,25-pentahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid (CID 166642652) is (1R,3S,5R,6R,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-1,3,5,6,25-pentahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid.
What is the SMILES notation for (1R,3S,5R,6R,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-1,3,5,6,25-pentahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid?
The canonical SMILES for (1R,3S,5R,6R,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-1,3,5,6,25-pentahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid is CC[C@H]1/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)/C=C/C(=O)O[C@@H]1C)C[C@H](O)[C@H]2C(=O)O.
What is the InChIKey of (1R,3S,5R,6R,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-1,3,5,6,25-pentahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid?
The InChIKey is ZWRUZDWTNUEYFO-ITKBNLRKSA-N. The full InChI is InChI=1S/C35H53NO14/c1-4-21-11-9-7-5-6-8-10-12-23(49-34-32(43)30(36)31(42)20(3)48-34)16-27-29(33(44)45)26(40)18-35(46,50-27)17-22(37)15-25(39)24(38)13-14-28(41)47-19(21)2/h5-14,19-27,29-32,34,37-40,42-43,46H,4,15-18,36H2,1-3H3,(H,44,45)/b7-5+,8-6+,11-9+,12-10+,14-13+/t19-,20-,21+,22+,23+,24-,25-,26+,27+,29-,30+,31-,32+,34+,35-/m1/s1.
What are the key properties of (1R,3S,5R,6R,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-1,3,5,6,25-pentahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid?
(1R,3S,5R,6R,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-1,3,5,6,25-pentahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid has a molecular weight of 711.80 g/mol, XLogP of -0.29, 4 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,6R,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-1,3,5,6,25-pentahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid is sourced from PubChem (CID 166642652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).