(7R,8E,12R,13S,14E,16E,18E,20E,24S,25R,26S)-22-[(3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,26-trihydroxy-12,13-dimethyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid

C33H47NO13 — CID 145005185

IUPAC(7R,8E,12R,13S,14E,16E,18E,20E,24S,25R,26S)-22-[(3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,26-trihydroxy-12,13-dimethyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
SMILESC[C@H]1/C=C\C=C\C=C\C=C\C(OC2OC[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2OC(O)(CC(O)CC3O[C@@H]3/C=C\C(=O)O[C@@H]1C)C[C@H](O)[C@H]2C(=O)O
InChIInChI=1S/C33H47NO13/c1-18-9-7-5-3-4-6-8-10-21(45-32-30(39)29(34)23(37)17-43-32)14-26-28(31(40)41)22(36)16-33(42,47-26)15-20(35)13-25-24(46-25)11-12-27(38)44-19(18)2/h3-12,18-26,28-30,32,35-37,39,42H,13-17,34H2,1-2H3,(H,40,41)/b5-3+,6-4+,9-7-,10-8+,12-11-/t18-,19+,20?,21?,22-,23+,24+,25?,26-,28+,29-,30-,32?,33?/m0/s1
InChIKeyDYGMKGQCGSFKHA-YBLNVDEFSA-N
MW665.73 g/mol
LogP-0.02
Rot. Bonds3

About (7R,8E,12R,13S,14E,16E,18E,20E,24S,25R,26S)-22-[(3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,26-trihydroxy-12,13-dimethyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid

(7R,8E,12R,13S,14E,16E,18E,20E,24S,25R,26S)-22-[(3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,26-trihydroxy-12,13-dimethyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid (PubChem CID 145005185) has the molecular formula C33H47NO13 and a molecular weight of 665.73 g/mol. Its IUPAC name is (7R,8E,12R,13S,14E,16E,18E,20E,24S,25R,26S)-22-[(3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,26-trihydroxy-12,13-dimethyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid.

Molecular Properties

Compound Name(7R,8E,12R,13S,14E,16E,18E,20E,24S,25R,26S)-22-[(3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,26-trihydroxy-12,13-dimethyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
PubChem CID145005185
Molecular FormulaC33H47NO13
Molecular Weight665.73 g/mol
Exact Mass665.30
IUPAC Name(7R,8E,12R,13S,14E,16E,18E,20E,24S,25R,26S)-22-[(3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,26-trihydroxy-12,13-dimethyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
SMILESC[C@H]1/C=C\C=C\C=C\C=C\C(OC2OC[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2OC(O)(CC(O)CC3O[C@@H]3/C=C\C(=O)O[C@@H]1C)C[C@H](O)[C@H]2C(=O)O
InChIInChI=1S/C33H47NO13/c1-18-9-7-5-3-4-6-8-10-21(45-32-30(39)29(34)23(37)17-43-32)14-26-28(31(40)41)22(36)16-33(42,47-26)15-20(35)13-25-24(46-25)11-12-27(38)44-19(18)2/h3-12,18-26,28-30,32,35-37,39,42H,13-17,34H2,1-2H3,(H,40,41)/b5-3+,6-4+,9-7-,10-8+,12-11-/t18-,19+,20?,21?,22-,23+,24+,25?,26-,28+,29-,30-,32?,33?/m0/s1
InChIKeyDYGMKGQCGSFKHA-YBLNVDEFSA-N
XLogP-0.02
TPSA230.99 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.73
LogP ≤ 5-0.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (7R,8E,12R,13S,14E,16E,18E,20E,24S,25R,26S)-22-[(3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,26-trihydroxy-12,13-dimethyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8E,12R,13S,14E,16E,18E,20E,24S,25R,26S)-22-[(3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,26-trihydroxy-12,13-dimethyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid?
The IUPAC name of (7R,8E,12R,13S,14E,16E,18E,20E,24S,25R,26S)-22-[(3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,26-trihydroxy-12,13-dimethyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid (CID 145005185) is (7R,8E,12R,13S,14E,16E,18E,20E,24S,25R,26S)-22-[(3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,26-trihydroxy-12,13-dimethyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid.
What is the SMILES notation for (7R,8E,12R,13S,14E,16E,18E,20E,24S,25R,26S)-22-[(3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,26-trihydroxy-12,13-dimethyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid?
The canonical SMILES for (7R,8E,12R,13S,14E,16E,18E,20E,24S,25R,26S)-22-[(3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,26-trihydroxy-12,13-dimethyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid is C[C@H]1/C=C\C=C\C=C\C=C\C(OC2OC[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2OC(O)(CC(O)CC3O[C@@H]3/C=C\C(=O)O[C@@H]1C)C[C@H](O)[C@H]2C(=O)O.
What is the InChIKey of (7R,8E,12R,13S,14E,16E,18E,20E,24S,25R,26S)-22-[(3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,26-trihydroxy-12,13-dimethyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid?
The InChIKey is DYGMKGQCGSFKHA-YBLNVDEFSA-N. The full InChI is InChI=1S/C33H47NO13/c1-18-9-7-5-3-4-6-8-10-21(45-32-30(39)29(34)23(37)17-43-32)14-26-28(31(40)41)22(36)16-33(42,47-26)15-20(35)13-25-24(46-25)11-12-27(38)44-19(18)2/h3-12,18-26,28-30,32,35-37,39,42H,13-17,34H2,1-2H3,(H,40,41)/b5-3+,6-4+,9-7-,10-8+,12-11-/t18-,19+,20?,21?,22-,23+,24+,25?,26-,28+,29-,30-,32?,33?/m0/s1.
What are the key properties of (7R,8E,12R,13S,14E,16E,18E,20E,24S,25R,26S)-22-[(3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,26-trihydroxy-12,13-dimethyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid?
(7R,8E,12R,13S,14E,16E,18E,20E,24S,25R,26S)-22-[(3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,26-trihydroxy-12,13-dimethyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid has a molecular weight of 665.73 g/mol, XLogP of -0.02, 3 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8E,12R,13S,14E,16E,18E,20E,24S,25R,26S)-22-[(3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,26-trihydroxy-12,13-dimethyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid is sourced from PubChem (CID 145005185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).