(2S,3S,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C66H94O27 — CID 162944479

About (2S,3S,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-dihydroxy-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-[[(3R,4S,4aS,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 162944479) has the molecular formula C66H94O27 and a molecular weight of 1319.45 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-dihydroxy-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-[[(3R,4S,4aS,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 162944479
• Molecular Formula: C66H94O27
• Molecular Weight: 1319.45 g/mol
• Exact Mass: 1318.60
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: COc1ccc(/C=C\C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)[C@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H]2C)cc1
• InChI: InChI=1S/C66H94O27/c1-29-42(72)44(74)48(78)56(84-29)92-54-53(86-31(3)69)50(89-41(71)18-13-32-11-14-33(83-10)15-12-32)30(2)85-59(54)93-60(82)66-24-23-61(4,5)25-35(66)34-16-17-38-62(6)21-20-40(63(7,28-68)37(62)19-22-64(38,8)65(34,9)26-39(66)70)88-58-52(47(77)46(76)51(90-58)55(80)81)91-57-49(79)45(75)43(73)36(27-67)87-57/h11-16,18,28-30,35-40,42-54,56-59,67,70,72-79H,17,19-27H2,1-10H3,(H,80,81)/b18-13-/t29-,30+,35-,36-,37+,38-,39-,40-,42+,43+,44-,45+,46+,47+,48-,49-,50-,51+,52-,53-,54+,56+,57+,58-,59-,62+,63+,64-,65-,66-/m1/s1
• InChIKey: YAQQADBFDRZBQA-KPIOEHNHSA-N
• XLogP: 1.11
• TPSA: 409.41 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.45
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[[(3R,4S,4aS,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-dihydroxy-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-[[(3R,4S,4aS,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 162944479) is (2S,3S,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-dihydroxy-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-[[(3R,4S,4aS,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-dihydroxy-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-[[(3R,4S,4aS,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is COc1ccc(/C=C\C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)[C@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H]2C)cc1.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is YAQQADBFDRZBQA-KPIOEHNHSA-N. The full InChI is InChI=1S/C66H94O27/c1-29-42(72)44(74)48(78)56(84-29)92-54-53(86-31(3)69)50(89-41(71)18-13-32-11-14-33(83-10)15-12-32)30(2)85-59(54)93-60(82)66-24-23-61(4,5)25-35(66)34-16-17-38-62(6)21-20-40(63(7,28-68)37(62)19-22-64(38,8)65(34,9)26-39(66)70)88-58-52(47(77)46(76)51(90-58)55(80)81)91-57-49(79)45(75)43(73)36(27-67)87-57/h11-16,18,28-30,35-40,42-54,56-59,67,70,72-79H,17,19-27H2,1-10H3,(H,80,81)/b18-13-/t29-,30+,35-,36-,37+,38-,39-,40-,42+,43+,44-,45+,46+,47+,48-,49-,50-,51+,52-,53-,54+,56+,57+,58-,59-,62+,63+,64-,65-,66-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-dihydroxy-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-[[(3R,4S,4aS,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1319.45 g/mol, XLogP of 1.11, 16 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(3R,4S,4aS,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-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-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 162944479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).