(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid

C56H88O24 — CID 163191931

About (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163191931) has the molecular formula C56H88O24 and a molecular weight of 1145.30 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 163191931
• Molecular Formula: C56H88O24
• Molecular Weight: 1145.30 g/mol
• Exact Mass: 1144.57
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C56H88O24/c1-23-32(58)34(60)39(65)47(74-23)78-43-28(22-72-24(2)57)76-46(42(68)38(43)64)73-21-27-33(59)35(61)40(66)48(75-27)80-50(71)56-18-16-51(3,4)20-26(56)25-10-11-30-53(7)14-13-31(77-49-41(67)36(62)37(63)44(79-49)45(69)70)52(5,6)29(53)12-15-55(30,9)54(25,8)17-19-56/h10,23,26-44,46-49,58-68H,11-22H2,1-9H3,(H,69,70)/t23-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,42+,43+,44-,46-,47+,48+,49+,53-,54+,55+,56-/m0/s1
• InChIKey: XQHVCDKAFHCPPN-QDJDDUENSA-N
• XLogP: -0.34
• TPSA: 377.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.30
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

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,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163191931) is (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is XQHVCDKAFHCPPN-QDJDDUENSA-N. The full InChI is InChI=1S/C56H88O24/c1-23-32(58)34(60)39(65)47(74-23)78-43-28(22-72-24(2)57)76-46(42(68)38(43)64)73-21-27-33(59)35(61)40(66)48(75-27)80-50(71)56-18-16-51(3,4)20-26(56)25-10-11-30-53(7)14-13-31(77-49-41(67)36(62)37(63)44(79-49)45(69)70)52(5,6)29(53)12-15-55(30,9)54(25,8)17-19-56/h10,23,26-44,46-49,58-68H,11-22H2,1-9H3,(H,69,70)/t23-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,42+,43+,44-,46-,47+,48+,49+,53-,54+,55+,56-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1145.30 g/mol, XLogP of -0.34, 12 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163191931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).