(2R,3R,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aS,14bS)-8a-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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

C54H84O25 — CID 162966538

About (2R,3R,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aS,14bS)-8a-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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

(2R,3R,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aS,14bS)-8a-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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 162966538) has the molecular formula C54H84O25 and a molecular weight of 1133.24 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aS,14bS)-8a-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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: (2R,3R,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aS,14bS)-8a-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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: 162966538
• Molecular Formula: C54H84O25
• Molecular Weight: 1133.24 g/mol
• Exact Mass: 1132.53
• IUPAC Name: (2R,3R,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aS,14bS)-8a-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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: CC1(C)CC[C@]2(C(=O)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)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@@](C)(C=O)[C@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C54H84O25/c1-49(2)13-15-54(48(71)79-47-40(68)41(77-45-38(66)34(62)31(59)25(19-56)74-45)32(60)26(75-47)20-72-44-37(65)33(61)30(58)24(18-55)73-44)16-14-52(5)22(23(54)17-49)7-8-28-50(3)11-10-29(51(4,21-57)27(50)9-12-53(28,52)6)76-46-39(67)35(63)36(64)42(78-46)43(69)70/h7,21,23-42,44-47,55-56,58-68H,8-20H2,1-6H3,(H,69,70)/t23-,24+,25-,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40-,41-,42+,44-,45+,46+,47+,50+,51-,52-,53+,54-/m0/s1
• InChIKey: UHVCXQBCBRWVHQ-XFFXLEBCSA-N
• XLogP: -2.76
• TPSA: 408.27 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.24
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 (2R,3R,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aS,14bS)-8a-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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 (2R,3R,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aS,14bS)-8a-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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 162966538) is (2R,3R,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aS,14bS)-8a-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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 (2R,3R,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aS,14bS)-8a-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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 (2R,3R,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aS,14bS)-8a-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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 CC1(C)CC[C@]2(C(=O)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)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@@](C)(C=O)[C@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (2R,3R,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aS,14bS)-8a-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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 UHVCXQBCBRWVHQ-XFFXLEBCSA-N. The full InChI is InChI=1S/C54H84O25/c1-49(2)13-15-54(48(71)79-47-40(68)41(77-45-38(66)34(62)31(59)25(19-56)74-45)32(60)26(75-47)20-72-44-37(65)33(61)30(58)24(18-55)73-44)16-14-52(5)22(23(54)17-49)7-8-28-50(3)11-10-29(51(4,21-57)27(50)9-12-53(28,52)6)76-46-39(67)35(63)36(64)42(78-46)43(69)70/h7,21,23-42,44-47,55-56,58-68H,8-20H2,1-6H3,(H,69,70)/t23-,24+,25-,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40-,41-,42+,44-,45+,46+,47+,50+,51-,52-,53+,54-/m0/s1.

What are the key properties of (2R,3R,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aS,14bS)-8a-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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?

(2R,3R,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aS,14bS)-8a-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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 1133.24 g/mol, XLogP of -2.76, 13 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aS,14bS)-8a-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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 162966538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).