(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aS,6aS,6bR,8aR,9R,12aR,14aS,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

C48H78O19 — CID 163078630

About (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aS,6aS,6bR,8aR,9R,12aR,14aS,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aS,6aS,6bR,8aR,9R,12aR,14aS,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 163078630) has the molecular formula C48H78O19 and a molecular weight of 959.13 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aS,6aS,6bR,8aR,9R,12aR,14aS,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aS,6aS,6bR,8aR,9R,12aR,14aS,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 163078630
• Molecular Formula: C48H78O19
• Molecular Weight: 959.13 g/mol
• Exact Mass: 958.51
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aS,6aS,6bR,8aR,9R,12aR,14aS,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: CC1(C)C[C@@H](O)[C@]2(C)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@H]5CC[C@@]43C)[C@H]2C1
• InChI: InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)/t22-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34+,35-,36+,37-,38-,40+,41+,42-,44-,45-,46+,47+,48+/m1/s1
• InChIKey: WFRQIKSNAYYUJZ-CFCGSDQVSA-N
• XLogP: -0.32
• TPSA: 315.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.13
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aS,6aS,6bR,8aR,9R,12aR,14aS,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aS,6aS,6bR,8aR,9R,12aR,14aS,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 163078630) is (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aS,6aS,6bR,8aR,9R,12aR,14aS,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aS,6aS,6bR,8aR,9R,12aR,14aS,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aS,6aS,6bR,8aR,9R,12aR,14aS,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is CC1(C)C[C@@H](O)[C@]2(C)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@H]5CC[C@@]43C)[C@H]2C1.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aS,6aS,6bR,8aR,9R,12aR,14aS,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is WFRQIKSNAYYUJZ-CFCGSDQVSA-N. The full InChI is InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)/t22-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34+,35-,36+,37-,38-,40+,41+,42-,44-,45-,46+,47+,48+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aS,6aS,6bR,8aR,9R,12aR,14aS,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aS,6aS,6bR,8aR,9R,12aR,14aS,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 959.13 g/mol, XLogP of -0.32, 10 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aS,6aS,6bR,8aR,9R,12aR,14aS,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163078630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).