(1S,2S,4S,5R,8S,9R,10S,13S,14S,17S,18R,20S)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-20-carboxylic acid

C48H76O23S — CID 163099381

About (1S,2S,4S,5R,8S,9R,10S,13S,14S,17S,18R,20S)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-20-carboxylic acid

(1S,2S,4S,5R,8S,9R,10S,13S,14S,17S,18R,20S)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-20-carboxylic acid (PubChem CID 163099381) has the molecular formula C48H76O23S and a molecular weight of 1053.18 g/mol. Its IUPAC name is (1S,2S,4S,5R,8S,9R,10S,13S,14S,17S,18R,20S)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-20-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,4S,5R,8S,9R,10S,13S,14S,17S,18R,20S)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-20-carboxylic acid
• PubChem CID: 163099381
• Molecular Formula: C48H76O23S
• Molecular Weight: 1053.18 g/mol
• Exact Mass: 1052.45
• IUPAC Name: (1S,2S,4S,5R,8S,9R,10S,13S,14S,17S,18R,20S)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-20-carboxylic acid
• SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@H]3C=C[C@]35OC[C@@]6(CC[C@](C)(C(=O)O)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C48H76O23S/c1-21-29(53)36(69-39-34(58)32(56)35(23(18-50)67-39)71-72(61,62)63)37(70-38-33(57)31(55)30(54)22(17-49)66-38)40(65-21)68-28-9-10-43(3)24(44(28,4)19-51)7-11-45(5)25(43)8-12-48-26-15-42(2,41(59)60)13-14-47(26,20-64-48)27(52)16-46(45,48)6/h8,12,21-40,49-58H,7,9-11,13-20H2,1-6H3,(H,59,60)(H,61,62,63)/t21-,22-,23-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37-,38+,39+,40+,42+,43+,44+,45-,46+,47-,48+/m1/s1
• InChIKey: UTCQBPCYERIKAV-KOHZRJMDSA-N
• XLogP: -1.51
• TPSA: 367.81 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.18
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,8S,9R,10S,13S,14S,17S,18R,20S)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-20-carboxylic acid?

The IUPAC name of (1S,2S,4S,5R,8S,9R,10S,13S,14S,17S,18R,20S)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-20-carboxylic acid (CID 163099381) is (1S,2S,4S,5R,8S,9R,10S,13S,14S,17S,18R,20S)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-20-carboxylic acid.

What is the SMILES notation for (1S,2S,4S,5R,8S,9R,10S,13S,14S,17S,18R,20S)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-20-carboxylic acid?

The canonical SMILES for (1S,2S,4S,5R,8S,9R,10S,13S,14S,17S,18R,20S)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-20-carboxylic acid is C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@H]3C=C[C@]35OC[C@@]6(CC[C@](C)(C(=O)O)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]2O)[C@H]1O.

What is the InChIKey of (1S,2S,4S,5R,8S,9R,10S,13S,14S,17S,18R,20S)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-20-carboxylic acid?

The InChIKey is UTCQBPCYERIKAV-KOHZRJMDSA-N. The full InChI is InChI=1S/C48H76O23S/c1-21-29(53)36(69-39-34(58)32(56)35(23(18-50)67-39)71-72(61,62)63)37(70-38-33(57)31(55)30(54)22(17-49)66-38)40(65-21)68-28-9-10-43(3)24(44(28,4)19-51)7-11-45(5)25(43)8-12-48-26-15-42(2,41(59)60)13-14-47(26,20-64-48)27(52)16-46(45,48)6/h8,12,21-40,49-58H,7,9-11,13-20H2,1-6H3,(H,59,60)(H,61,62,63)/t21-,22-,23-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37-,38+,39+,40+,42+,43+,44+,45-,46+,47-,48+/m1/s1.

What are the key properties of (1S,2S,4S,5R,8S,9R,10S,13S,14S,17S,18R,20S)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-20-carboxylic acid?

(1S,2S,4S,5R,8S,9R,10S,13S,14S,17S,18R,20S)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-20-carboxylic acid has a molecular weight of 1053.18 g/mol, XLogP of -1.51, 12 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,5R,8S,9R,10S,13S,14S,17S,18R,20S)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-20-carboxylic acid is sourced from PubChem (CID 163099381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).