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

C68H94O27 — CID 162899742

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

(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,14aR,14bR)-9-acetyloxy-10-[(2S,3R,4R,5S)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 162899742) has the molecular formula C68H94O27 and a molecular weight of 1343.47 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,14aR,14bR)-9-acetyloxy-10-[(2S,3R,4R,5S)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,14aR,14bR)-9-acetyloxy-10-[(2S,3R,4R,5S)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 162899742
• Molecular Formula: C68H94O27
• Molecular Weight: 1343.47 g/mol
• Exact Mass: 1342.60
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,14aR,14bR)-9-acetyloxy-10-[(2S,3R,4R,5S)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC(=O)O[C@H]1[C@H](O[C@@H]2OC[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O)C(C)(C)CC2C3=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]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@]21CO
• InChI: InChI=1S/C68H94O27/c1-31(71)87-55-54(95-60-49(80)50(91-58(84)33-17-13-10-14-18-33)38(29-86-60)88-57(83)32-15-11-9-12-16-32)63(2,3)25-35-34-19-20-40-65(6)23-22-42(64(4,5)39(65)21-24-66(40,7)67(34,8)26-41(73)68(35,55)30-70)90-62-53(94-61-47(78)45(76)44(75)37(27-69)89-61)51(48(79)52(93-62)56(81)82)92-59-46(77)43(74)36(72)28-85-59/h9-19,35-55,59-62,69-70,72-80H,20-30H2,1-8H3,(H,81,82)/t35?,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+,46-,47-,48+,49-,50+,51+,52+,53-,54+,55+,59+,60+,61+,62-,65+,66-,67-,68+/m1/s1
• InChIKey: AMRQBFAZMLPONW-JWAFRTEGSA-N
• XLogP: 1.02
• TPSA: 412.57 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.47
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,4aR,6aR,6bS,8R,8aR,9R,10R,14aR,14bR)-9-acetyloxy-10-[(2S,3R,4R,5S)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,14aR,14bR)-9-acetyloxy-10-[(2S,3R,4R,5S)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 162899742) is (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,14aR,14bR)-9-acetyloxy-10-[(2S,3R,4R,5S)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,14aR,14bR)-9-acetyloxy-10-[(2S,3R,4R,5S)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is CC(=O)O[C@H]1[C@H](O[C@@H]2OC[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O)C(C)(C)CC2C3=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]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@]21CO.

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

The InChIKey is AMRQBFAZMLPONW-JWAFRTEGSA-N. The full InChI is InChI=1S/C68H94O27/c1-31(71)87-55-54(95-60-49(80)50(91-58(84)33-17-13-10-14-18-33)38(29-86-60)88-57(83)32-15-11-9-12-16-32)63(2,3)25-35-34-19-20-40-65(6)23-22-42(64(4,5)39(65)21-24-66(40,7)67(34,8)26-41(73)68(35,55)30-70)90-62-53(94-61-47(78)45(76)44(75)37(27-69)89-61)51(48(79)52(93-62)56(81)82)92-59-46(77)43(74)36(72)28-85-59/h9-19,35-55,59-62,69-70,72-80H,20-30H2,1-8H3,(H,81,82)/t35?,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+,46-,47-,48+,49-,50+,51+,52+,53-,54+,55+,59+,60+,61+,62-,65+,66-,67-,68+/m1/s1.

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

(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,14aR,14bR)-9-acetyloxy-10-[(2S,3R,4R,5S)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1343.47 g/mol, XLogP of 1.02, 16 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,14aR,14bR)-9-acetyloxy-10-[(2S,3R,4R,5S)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 162899742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).