(2R,4aR,6aR,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,3R,4S,5S)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

C57H88O25 — CID 162965482

About (2R,4aR,6aR,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,3R,4S,5S)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

(2R,4aR,6aR,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,3R,4S,5S)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (PubChem CID 162965482) has the molecular formula C57H88O25 and a molecular weight of 1173.31 g/mol. Its IUPAC name is (2R,4aR,6aR,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,3R,4S,5S)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4aR,6aR,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,3R,4S,5S)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
• PubChem CID: 162965482
• Molecular Formula: C57H88O25
• Molecular Weight: 1173.31 g/mol
• Exact Mass: 1172.56
• IUPAC Name: (2R,4aR,6aR,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,3R,4S,5S)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
• SMILES: CC(=O)O[C@H]1[C@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5C[C@](C)(C(=O)O)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)C2(C)C)OC[C@H](OC(C)=O)[C@@H]1O
• InChI: InChI=1S/C57H88O25/c1-24-35(61)38(64)41(67)47(75-24)81-44-29(21-58)78-46(43(69)40(44)66)73-22-30-36(62)39(65)42(68)48(79-30)82-51(72)57-18-16-53(6,50(70)71)20-28(57)27-10-11-33-54(7)14-13-34(52(4,5)32(54)12-15-56(33,9)55(27,8)17-19-57)80-49-45(77-26(3)60)37(63)31(23-74-49)76-25(2)59/h10,24,28-49,58,61-69H,11-23H2,1-9H3,(H,70,71)/t24-,28+,29+,30+,31-,32+,33+,34+,35-,36+,37-,38+,39-,40+,41+,42+,43+,44+,45+,46+,47-,48-,49-,53+,54+,55+,56+,57-/m0/s1
• InChIKey: VQUIPQJGTVZNRJ-PQNXHJSXSA-N
• XLogP: -0.16
• TPSA: 383.11 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.31
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	11
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 (2R,4aR,6aR,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,3R,4S,5S)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?

The IUPAC name of (2R,4aR,6aR,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,3R,4S,5S)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (CID 162965482) is (2R,4aR,6aR,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,3R,4S,5S)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.

What is the SMILES notation for (2R,4aR,6aR,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,3R,4S,5S)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?

The canonical SMILES for (2R,4aR,6aR,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,3R,4S,5S)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is CC(=O)O[C@H]1[C@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5C[C@](C)(C(=O)O)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)C2(C)C)OC[C@H](OC(C)=O)[C@@H]1O.

What is the InChIKey of (2R,4aR,6aR,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,3R,4S,5S)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?

The InChIKey is VQUIPQJGTVZNRJ-PQNXHJSXSA-N. The full InChI is InChI=1S/C57H88O25/c1-24-35(61)38(64)41(67)47(75-24)81-44-29(21-58)78-46(43(69)40(44)66)73-22-30-36(62)39(65)42(68)48(79-30)82-51(72)57-18-16-53(6,50(70)71)20-28(57)27-10-11-33-54(7)14-13-34(52(4,5)32(54)12-15-56(33,9)55(27,8)17-19-57)80-49-45(77-26(3)60)37(63)31(23-74-49)76-25(2)59/h10,24,28-49,58,61-69H,11-23H2,1-9H3,(H,70,71)/t24-,28+,29+,30+,31-,32+,33+,34+,35-,36+,37-,38+,39-,40+,41+,42+,43+,44+,45+,46+,47-,48-,49-,53+,54+,55+,56+,57-/m0/s1.

What are the key properties of (2R,4aR,6aR,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,3R,4S,5S)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?

(2R,4aR,6aR,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,3R,4S,5S)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid has a molecular weight of 1173.31 g/mol, XLogP of -0.16, 13 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,6aR,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,3R,4S,5S)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is sourced from PubChem (CID 162965482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).