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

C34H51NO14 — CID 118689587

IUPAC(1R,6R,7E,11R,12S,13E,15E,17E,19E,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
SMILESC[C@H]1/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)C[C@@H]2O[C@](O)(CC(O)CC(O)[C@H](O)/C=C/C(=O)O[C@@H]1C)C[C@H](O)[C@H]2C(=O)O
InChIInChI=1S/C34H51NO14/c1-18-10-8-6-4-5-7-9-11-22(48-33-31(42)29(35)30(41)20(3)47-33)15-26-28(32(43)44)25(39)17-34(45,49-26)16-21(36)14-24(38)23(37)12-13-27(40)46-19(18)2/h4-13,18-26,28-31,33,36-39,41-42,45H,14-17,35H2,1-3H3,(H,43,44)/b6-4+,7-5+,10-8+,11-9+,13-12+/t18-,19+,20+,21?,22?,23+,24?,25-,26-,28+,29-,30+,31-,33-,34+/m0/s1
InChIKeyQYCUGLCRIRALNM-DZBXZKRBSA-N
MW697.78 g/mol
LogP-0.68
Rot. Bonds3

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

(1R,6R,7E,11R,12S,13E,15E,17E,19E,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid (PubChem CID 118689587) has the molecular formula C34H51NO14 and a molecular weight of 697.78 g/mol. Its IUPAC name is (1R,6R,7E,11R,12S,13E,15E,17E,19E,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid.

Molecular Properties

Compound Name(1R,6R,7E,11R,12S,13E,15E,17E,19E,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
PubChem CID118689587
Molecular FormulaC34H51NO14
Molecular Weight697.78 g/mol
Exact Mass697.33
IUPAC Name(1R,6R,7E,11R,12S,13E,15E,17E,19E,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
SMILESC[C@H]1/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)C[C@@H]2O[C@](O)(CC(O)CC(O)[C@H](O)/C=C/C(=O)O[C@@H]1C)C[C@H](O)[C@H]2C(=O)O
InChIInChI=1S/C34H51NO14/c1-18-10-8-6-4-5-7-9-11-22(48-33-31(42)29(35)30(41)20(3)47-33)15-26-28(32(43)44)25(39)17-34(45,49-26)16-21(36)14-24(38)23(37)12-13-27(40)46-19(18)2/h4-13,18-26,28-31,33,36-39,41-42,45H,14-17,35H2,1-3H3,(H,43,44)/b6-4+,7-5+,10-8+,11-9+,13-12+/t18-,19+,20+,21?,22?,23+,24?,25-,26-,28+,29-,30+,31-,33-,34+/m0/s1
InChIKeyQYCUGLCRIRALNM-DZBXZKRBSA-N
XLogP-0.68
TPSA258.92 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.78
LogP ≤ 5-0.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze (1R,6R,7E,11R,12S,13E,15E,17E,19E,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,25-pentahydroxy-11,12-dimethyl-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,6R,7E,11R,12S,13E,15E,17E,19E,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid?
The IUPAC name of (1R,6R,7E,11R,12S,13E,15E,17E,19E,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid (CID 118689587) is (1R,6R,7E,11R,12S,13E,15E,17E,19E,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,25-pentahydroxy-11,12-dimethyl-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,6R,7E,11R,12S,13E,15E,17E,19E,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid?
The canonical SMILES for (1R,6R,7E,11R,12S,13E,15E,17E,19E,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid is C[C@H]1/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)C[C@@H]2O[C@](O)(CC(O)CC(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,6R,7E,11R,12S,13E,15E,17E,19E,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid?
The InChIKey is QYCUGLCRIRALNM-DZBXZKRBSA-N. The full InChI is InChI=1S/C34H51NO14/c1-18-10-8-6-4-5-7-9-11-22(48-33-31(42)29(35)30(41)20(3)47-33)15-26-28(32(43)44)25(39)17-34(45,49-26)16-21(36)14-24(38)23(37)12-13-27(40)46-19(18)2/h4-13,18-26,28-31,33,36-39,41-42,45H,14-17,35H2,1-3H3,(H,43,44)/b6-4+,7-5+,10-8+,11-9+,13-12+/t18-,19+,20+,21?,22?,23+,24?,25-,26-,28+,29-,30+,31-,33-,34+/m0/s1.
What are the key properties of (1R,6R,7E,11R,12S,13E,15E,17E,19E,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid?
(1R,6R,7E,11R,12S,13E,15E,17E,19E,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid has a molecular weight of 697.78 g/mol, XLogP of -0.68, 3 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7E,11R,12S,13E,15E,17E,19E,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,25-pentahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid is sourced from PubChem (CID 118689587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).