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

C56H88O26 — CID 163159328

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

(3S,4S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5S,6R)-3-[(2R,3S,4R,5R,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (PubChem CID 163159328) has the molecular formula C56H88O26 and a molecular weight of 1177.29 g/mol. Its IUPAC name is (3S,4S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5S,6R)-3-[(2R,3S,4R,5R,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5S,6R)-3-[(2R,3S,4R,5R,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• PubChem CID: 163159328
• Molecular Formula: C56H88O26
• Molecular Weight: 1177.29 g/mol
• Exact Mass: 1176.56
• IUPAC Name: (3S,4S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5S,6R)-3-[(2R,3S,4R,5R,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES: CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@H]6[C@@]7(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[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/C56H88O26/c1-23(59)74-21-28-35(63)38(66)41(69)46(78-28)81-44-39(67)34(62)27(20-58)77-48(44)75-22-29-36(64)43(80-45-40(68)37(65)33(61)26(19-57)76-45)42(70)47(79-29)82-50(73)56-16-14-51(2,3)18-25(56)24-8-9-30-52(4)12-11-32(60)55(7,49(71)72)31(52)10-13-54(30,6)53(24,5)15-17-56/h8,25-48,57-58,60-70H,9-22H2,1-7H3,(H,71,72)/t25-,26-,27+,28+,29+,30-,31+,32-,33+,34+,35-,36+,37-,38+,39-,40+,41-,42+,43-,44-,45-,46+,47-,48+,52+,53+,54+,55-,56-/m0/s1
• InChIKey: QJXXQYRMRZGSNN-QPQSXRJQSA-N
• XLogP: -2.40
• TPSA: 417.50 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.29
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,4S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5S,6R)-3-[(2R,3S,4R,5R,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (CID 163159328) is (3S,4S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5S,6R)-3-[(2R,3S,4R,5R,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

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

The canonical SMILES for (3S,4S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5S,6R)-3-[(2R,3S,4R,5R,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@H]6[C@@]7(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[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 (3S,4S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5S,6R)-3-[(2R,3S,4R,5R,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The InChIKey is QJXXQYRMRZGSNN-QPQSXRJQSA-N. The full InChI is InChI=1S/C56H88O26/c1-23(59)74-21-28-35(63)38(66)41(69)46(78-28)81-44-39(67)34(62)27(20-58)77-48(44)75-22-29-36(64)43(80-45-40(68)37(65)33(61)26(19-57)76-45)42(70)47(79-29)82-50(73)56-16-14-51(2,3)18-25(56)24-8-9-30-52(4)12-11-32(60)55(7,49(71)72)31(52)10-13-54(30,6)53(24,5)15-17-56/h8,25-48,57-58,60-70H,9-22H2,1-7H3,(H,71,72)/t25-,26-,27+,28+,29+,30-,31+,32-,33+,34+,35-,36+,37-,38+,39-,40+,41-,42+,43-,44-,45-,46+,47-,48+,52+,53+,54+,55-,56-/m0/s1.

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

(3S,4S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5S,6R)-3-[(2R,3S,4R,5R,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid has a molecular weight of 1177.29 g/mol, XLogP of -2.40, 14 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5S,6R)-3-[(2R,3S,4R,5R,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 163159328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).