(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C60H92O28 — CID 11818817

About (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 11818817) has the molecular formula C60H92O28 and a molecular weight of 1261.37 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 11818817
• Molecular Formula: C60H92O28
• Molecular Weight: 1261.37 g/mol
• Exact Mass: 1260.58
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(C)(C=O)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
• InChI: InChI=1S/C60H92O28/c1-10-24(2)50(78)88-47-48(80-25(3)65)60(23-64)27(17-55(47,4)5)26-11-12-32-56(6)15-14-34(57(7,22-63)31(56)13-16-58(32,8)59(26,9)18-33(60)67)83-54-46(87-52-41(74)39(72)37(70)30(20-62)82-52)43(42(75)44(85-54)49(76)77)84-53-45(35(68)28(66)21-79-53)86-51-40(73)38(71)36(69)29(19-61)81-51/h10-11,22,27-48,51-54,61-62,64,66-75H,12-21,23H2,1-9H3,(H,76,77)/b24-10-/t27?,28-,29+,30+,31?,32?,33+,34-,35-,36+,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,56-,57?,58+,59+,60-/m0/s1
• InChIKey: QOKFVEFNMFPQEC-YUYQRWLRSA-N
• XLogP: -2.65
• TPSA: 443.80 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.37
LogP ≤ 5	-2.65
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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,8R,8aR,9R,10R,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 11818817) is (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(C)(C=O)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is QOKFVEFNMFPQEC-YUYQRWLRSA-N. The full InChI is InChI=1S/C60H92O28/c1-10-24(2)50(78)88-47-48(80-25(3)65)60(23-64)27(17-55(47,4)5)26-11-12-32-56(6)15-14-34(57(7,22-63)31(56)13-16-58(32,8)59(26,9)18-33(60)67)83-54-46(87-52-41(74)39(72)37(70)30(20-62)82-52)43(42(75)44(85-54)49(76)77)84-53-45(35(68)28(66)21-79-53)86-51-40(73)38(71)36(69)29(19-61)81-51/h10-11,22,27-48,51-54,61-62,64,66-75H,12-21,23H2,1-9H3,(H,76,77)/b24-10-/t27?,28-,29+,30+,31?,32?,33+,34-,35-,36+,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,56-,57?,58+,59+,60-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1261.37 g/mol, XLogP of -2.65, 16 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 11818817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).