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

C61H90O25 — CID 59138434

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

(3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-10-(2-benzoyloxypropanoyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 59138434) has the molecular formula C61H90O25 and a molecular weight of 1223.37 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-10-(2-benzoyloxypropanoyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-10-(2-benzoyloxypropanoyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 59138434
• Molecular Formula: C61H90O25
• Molecular Weight: 1223.37 g/mol
• Exact Mass: 1222.58
• IUPAC Name: (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-10-(2-benzoyloxypropanoyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)OC(=O)c2ccccc2)C(C)(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC(C(=O)O)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@]21CO
• InChI: InChI=1S/C61H90O25/c1-26(2)50(75)86-48-47(85-51(76)27(3)78-52(77)28-14-12-11-13-15-28)56(4,5)22-30-29-16-17-34-58(8)20-19-35(57(6,7)33(58)18-21-59(34,9)60(29,10)45(71)46(72)61(30,48)25-64)81-55-44(84-54-40(69)38(67)36(65)31(23-62)79-54)42(41(70)43(83-55)49(73)74)82-53-39(68)37(66)32(24-63)80-53/h11-16,26-27,30-48,53-55,62-72H,17-25H2,1-10H3,(H,73,74)/t27?,30?,31?,32-,33?,34?,35+,36+,37+,38+,39?,40?,41-,42+,43?,44?,45+,46-,47+,48+,53+,54+,55-,58+,59-,60+,61+/m1/s1
• InChIKey: KHUNTFOGFICJGX-UXPKAZAJSA-N
• XLogP: 0.23
• TPSA: 394.11 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.37
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

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

The IUPAC name of (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-10-(2-benzoyloxypropanoyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 59138434) is (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-10-(2-benzoyloxypropanoyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

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

The canonical SMILES for (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-10-(2-benzoyloxypropanoyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is CC(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)OC(=O)c2ccccc2)C(C)(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC(C(=O)O)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@]21CO.

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

The InChIKey is KHUNTFOGFICJGX-UXPKAZAJSA-N. The full InChI is InChI=1S/C61H90O25/c1-26(2)50(75)86-48-47(85-51(76)27(3)78-52(77)28-14-12-11-13-15-28)56(4,5)22-30-29-16-17-34-58(8)20-19-35(57(6,7)33(58)18-21-59(34,9)60(29,10)45(71)46(72)61(30,48)25-64)81-55-44(84-54-40(69)38(67)36(65)31(23-62)79-54)42(41(70)43(83-55)49(73)74)82-53-39(68)37(66)32(24-63)80-53/h11-16,26-27,30-48,53-55,62-72H,17-25H2,1-10H3,(H,73,74)/t27?,30?,31?,32-,33?,34?,35+,36+,37+,38+,39?,40?,41-,42+,43?,44?,45+,46-,47+,48+,53+,54+,55-,58+,59-,60+,61+/m1/s1.

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

(3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-10-(2-benzoyloxypropanoyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1223.37 g/mol, XLogP of 0.23, 16 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-10-(2-benzoyloxypropanoyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 59138434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).