(8Z,14Z,16E,18E,20E)-22-[(2R,5S)-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

About (8Z,14Z,16E,18E,20E)-22-[(2R,5S)-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

(8Z,14Z,16E,18E,20E)-22-[(2R,5S)-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 (PubChem CID 25199890) has the molecular formula C33H47NO13 and a molecular weight of 665.73 g/mol. Its IUPAC name is (8Z,14Z,16E,18E,20E)-22-[(2R,5S)-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.

Molecular Properties

Compound Name	(8Z,14Z,16E,18E,20E)-22-[(2R,5S)-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
PubChem CID	25199890
Molecular Formula	C33H47NO13
Molecular Weight	665.73 g/mol
Exact Mass	665.30
IUPAC Name	(8Z,14Z,16E,18E,20E)-22-[(2R,5S)-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
SMILES	CC1C/C=C/C=C\C=C\C=C\C(O[C@@H]2OC(C)[C@@H](O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3/C=C\C(=O)O1)CC(O)C2C(=O)O
InChI	InChI=1S/C33H47NO13/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/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3-,7-5+,8-6+,11-9+,13-12-/t18?,19?,20?,21?,22?,23?,24?,25?,27?,28?,29-,30?,32+,33?/m1/s1
InChIKey	NCXMLFZGDNKEPB-KZYYEMOQSA-N
XLogP	0.12
TPSA	230.99 Å²
H-Bond Donors	7
H-Bond Acceptors	13
Rotatable Bonds	3
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.73
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (8Z,14Z,16E,18E,20E)-22-[(2R,5S)-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?

The IUPAC name of (8Z,14Z,16E,18E,20E)-22-[(2R,5S)-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 (CID 25199890) is (8Z,14Z,16E,18E,20E)-22-[(2R,5S)-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.

What is the SMILES notation for (8Z,14Z,16E,18E,20E)-22-[(2R,5S)-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?

The canonical SMILES for (8Z,14Z,16E,18E,20E)-22-[(2R,5S)-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 is CC1C/C=C/C=C\C=C\C=C\C(O[C@@H]2OC(C)[C@@H](O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3/C=C\C(=O)O1)CC(O)C2C(=O)O.

What is the InChIKey of (8Z,14Z,16E,18E,20E)-22-[(2R,5S)-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?

The InChIKey is NCXMLFZGDNKEPB-KZYYEMOQSA-N. The full InChI is InChI=1S/C33H47NO13/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/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3-,7-5+,8-6+,11-9+,13-12-/t18?,19?,20?,21?,22?,23?,24?,25?,27?,28?,29-,30?,32+,33?/m1/s1.

What are the key properties of (8Z,14Z,16E,18E,20E)-22-[(2R,5S)-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?

(8Z,14Z,16E,18E,20E)-22-[(2R,5S)-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 has a molecular weight of 665.73 g/mol, XLogP of 0.12, 3 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8Z,14Z,16E,18E,20E)-22-[(2R,5S)-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 is sourced from PubChem (CID 25199890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).