(2S,3S,4S,5R,6S)-6-[[(3S,4aS,6aS,6bR,8S,8aS,12aR,14aR,14bR)-8-hydroxy-8a-[(2S,3S,4S,5S)-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-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

C56H80O21 — CID 162858067

About (2S,3S,4S,5R,6S)-6-[[(3S,4aS,6aS,6bR,8S,8aS,12aR,14aR,14bR)-8-hydroxy-8a-[(2S,3S,4S,5S)-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-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

(2S,3S,4S,5R,6S)-6-[[(3S,4aS,6aS,6bR,8S,8aS,12aR,14aR,14bR)-8-hydroxy-8a-[(2S,3S,4S,5S)-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-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 162858067) has the molecular formula C56H80O21 and a molecular weight of 1089.23 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[[(3S,4aS,6aS,6bR,8S,8aS,12aR,14aR,14bR)-8-hydroxy-8a-[(2S,3S,4S,5S)-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-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: (2S,3S,4S,5R,6S)-6-[[(3S,4aS,6aS,6bR,8S,8aS,12aR,14aR,14bR)-8-hydroxy-8a-[(2S,3S,4S,5S)-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-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: 162858067
• Molecular Formula: C56H80O21
• Molecular Weight: 1089.23 g/mol
• Exact Mass: 1088.52
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[[(3S,4aS,6aS,6bR,8S,8aS,12aR,14aR,14bR)-8-hydroxy-8a-[(2S,3S,4S,5S)-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-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]3OC[C@H](O)[C@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]1(C)C[C@@H]2O
• InChI: InChI=1S/C56H80O21/c1-51(2)20-21-56(50(70)77-49-45(74-36(61)15-10-26-8-11-27(58)12-9-26)43(30(59)25-71-49)75-47-41(66)38(63)37(62)31(24-57)72-47)29(22-51)28-13-14-33-53(5)18-17-35(73-48-42(67)39(64)40(65)44(76-48)46(68)69)52(3,4)32(53)16-19-54(33,6)55(28,7)23-34(56)60/h8-13,15,29-35,37-45,47-49,57-60,62-67H,14,16-25H2,1-7H3,(H,68,69)/b15-10+/t29-,30+,31+,32-,33-,34+,35+,37-,38-,39+,40+,41+,42-,43+,44+,45+,47-,48+,49+,53+,54+,55+,56+/m1/s1
• InChIKey: QZHICJNADLHUTJ-WGKIKMTJSA-N
• XLogP: 1.81
• TPSA: 338.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.23
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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,6S)-6-[[(3S,4aS,6aS,6bR,8S,8aS,12aR,14aR,14bR)-8-hydroxy-8a-[(2S,3S,4S,5S)-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-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 (2S,3S,4S,5R,6S)-6-[[(3S,4aS,6aS,6bR,8S,8aS,12aR,14aR,14bR)-8-hydroxy-8a-[(2S,3S,4S,5S)-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-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 162858067) is (2S,3S,4S,5R,6S)-6-[[(3S,4aS,6aS,6bR,8S,8aS,12aR,14aR,14bR)-8-hydroxy-8a-[(2S,3S,4S,5S)-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-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 (2S,3S,4S,5R,6S)-6-[[(3S,4aS,6aS,6bR,8S,8aS,12aR,14aR,14bR)-8-hydroxy-8a-[(2S,3S,4S,5S)-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-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 (2S,3S,4S,5R,6S)-6-[[(3S,4aS,6aS,6bR,8S,8aS,12aR,14aR,14bR)-8-hydroxy-8a-[(2S,3S,4S,5S)-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-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]3OC[C@H](O)[C@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]1(C)C[C@@H]2O.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[[(3S,4aS,6aS,6bR,8S,8aS,12aR,14aR,14bR)-8-hydroxy-8a-[(2S,3S,4S,5S)-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-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 QZHICJNADLHUTJ-WGKIKMTJSA-N. The full InChI is InChI=1S/C56H80O21/c1-51(2)20-21-56(50(70)77-49-45(74-36(61)15-10-26-8-11-27(58)12-9-26)43(30(59)25-71-49)75-47-41(66)38(63)37(62)31(24-57)72-47)29(22-51)28-13-14-33-53(5)18-17-35(73-48-42(67)39(64)40(65)44(76-48)46(68)69)52(3,4)32(53)16-19-54(33,6)55(28,7)23-34(56)60/h8-13,15,29-35,37-45,47-49,57-60,62-67H,14,16-25H2,1-7H3,(H,68,69)/b15-10+/t29-,30+,31+,32-,33-,34+,35+,37-,38-,39+,40+,41+,42-,43+,44+,45+,47-,48+,49+,53+,54+,55+,56+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[[(3S,4aS,6aS,6bR,8S,8aS,12aR,14aR,14bR)-8-hydroxy-8a-[(2S,3S,4S,5S)-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-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?

(2S,3S,4S,5R,6S)-6-[[(3S,4aS,6aS,6bR,8S,8aS,12aR,14aR,14bR)-8-hydroxy-8a-[(2S,3S,4S,5S)-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-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 1089.23 g/mol, XLogP of 1.81, 11 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[[(3S,4aS,6aS,6bR,8S,8aS,12aR,14aR,14bR)-8-hydroxy-8a-[(2S,3S,4S,5S)-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-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 162858067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).