(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

C42H60N2O16 — CID 90456085

IUPAC(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SMILESCNC[C@H](O)c1ccc(O)c(O)c1.C[C@@H]1C/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]3O[C@@H]3/C=C\C(=O)O1)C[C@H](O)[C@H]2C(=O)O
InChIInChI=1S/C33H47NO13.C9H13NO3/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18;1-10-5-9(13)6-2-3-7(11)8(12)4-6/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41);2-4,9-13H,5H2,1H3/b4-3+,7-5+,8-6-,11-9+,13-12-;/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-;9-/m10/s1
InChIKeyDRFYGFFLFZWEOF-JDYFEMSOSA-N
MW848.94 g/mol
LogP0.47
Rot. Bonds6

About (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (PubChem CID 90456085) has the molecular formula C42H60N2O16 and a molecular weight of 848.94 g/mol. Its IUPAC name is (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
PubChem CID90456085
Molecular FormulaC42H60N2O16
Molecular Weight848.94 g/mol
Exact Mass848.39
IUPAC Name(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SMILESCNC[C@H](O)c1ccc(O)c(O)c1.C[C@@H]1C/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]3O[C@@H]3/C=C\C(=O)O1)C[C@H](O)[C@H]2C(=O)O
InChIInChI=1S/C33H47NO13.C9H13NO3/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18;1-10-5-9(13)6-2-3-7(11)8(12)4-6/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41);2-4,9-13H,5H2,1H3/b4-3+,7-5+,8-6-,11-9+,13-12-;/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-;9-/m10/s1
InChIKeyDRFYGFFLFZWEOF-JDYFEMSOSA-N
XLogP0.47
TPSA303.71 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.94
LogP ≤ 50.47
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
The IUPAC name of (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (CID 90456085) is (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
The canonical SMILES for (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol is CNC[C@H](O)c1ccc(O)c(O)c1.C[C@@H]1C/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]3O[C@@H]3/C=C\C(=O)O1)C[C@H](O)[C@H]2C(=O)O.
What is the InChIKey of (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
The InChIKey is DRFYGFFLFZWEOF-JDYFEMSOSA-N. The full InChI is InChI=1S/C33H47NO13.C9H13NO3/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18;1-10-5-9(13)6-2-3-7(11)8(12)4-6/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41);2-4,9-13H,5H2,1H3/b4-3+,7-5+,8-6-,11-9+,13-12-;/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-;9-/m10/s1.
What are the key properties of (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol has a molecular weight of 848.94 g/mol, XLogP of 0.47, 6 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 90456085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).