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

C54H88O23 — CID 171337430

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

(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,11R,12aS,14bR)-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 171337430) has the molecular formula C54H88O23 and a molecular weight of 1105.27 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,11R,12aS,14bR)-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,11R,12aS,14bR)-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 171337430
• Molecular Formula: C54H88O23
• Molecular Weight: 1105.27 g/mol
• Exact Mass: 1104.57
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,11R,12aS,14bR)-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7C[C@@](C)(CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C54H88O23/c1-22-31(58)34(61)40(67)46(71-22)76-42-36(63)33(60)26(20-56)73-47(42)77-43-38(65)37(64)41(44(68)69)75-48(43)74-30-12-13-52(6)27(49(30,2)3)11-14-54(8)28(52)10-9-23-24-17-50(4,18-29(57)51(24,5)15-16-53(23,54)7)21-70-45-39(66)35(62)32(59)25(19-55)72-45/h9,22,24-43,45-48,55-67H,10-21H2,1-8H3,(H,68,69)/t22-,24-,25+,26+,27?,28?,29+,30-,31-,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42+,43+,45+,46-,47-,48+,50+,51+,52-,53+,54+/m0/s1
• InChIKey: OWWLEXRVIUKGSS-AJDXHZOWSA-N
• XLogP: -1.47
• TPSA: 374.13 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.27
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,11R,12aS,14bR)-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 171337430) is (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,11R,12aS,14bR)-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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,6aR,6bS,8aR,9R,11R,12aS,14bR)-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,11R,12aS,14bR)-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7C[C@@](C)(CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is OWWLEXRVIUKGSS-AJDXHZOWSA-N. The full InChI is InChI=1S/C54H88O23/c1-22-31(58)34(61)40(67)46(71-22)76-42-36(63)33(60)26(20-56)73-47(42)77-43-38(65)37(64)41(44(68)69)75-48(43)74-30-12-13-52(6)27(49(30,2)3)11-14-54(8)28(52)10-9-23-24-17-50(4,18-29(57)51(24,5)15-16-53(23,54)7)21-70-45-39(66)35(62)32(59)25(19-55)72-45/h9,22,24-43,45-48,55-67H,10-21H2,1-8H3,(H,68,69)/t22-,24-,25+,26+,27?,28?,29+,30-,31-,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42+,43+,45+,46-,47-,48+,50+,51+,52-,53+,54+/m0/s1.

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

(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,11R,12aS,14bR)-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1105.27 g/mol, XLogP of -1.47, 12 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,11R,12aS,14bR)-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171337430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).