(2S,3R,4S,4aR,6aR,6bR,8aS,9R,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

C77H114O38 — CID 162801873

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

(2S,3R,4S,4aR,6aR,6bR,8aS,9R,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (PubChem CID 162801873) has the molecular formula C77H114O38 and a molecular weight of 1647.72 g/mol. Its IUPAC name is (2S,3R,4S,4aR,6aR,6bR,8aS,9R,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,4aR,6aR,6bR,8aS,9R,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• PubChem CID: 162801873
• Molecular Formula: C77H114O38
• Molecular Weight: 1647.72 g/mol
• Exact Mass: 1646.70
• IUPAC Name: (2S,3R,4S,4aR,6aR,6bR,8aS,9R,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES: COc1ccc(C=CC(=O)O[C@@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](OC(=O)[C@@]34CC[C@]5(CO)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(C(=O)O)[C@@H]7CC[C@]65C)C3CC(C)(C)C[C@H]4O)O[C@@H]2C)cc1
• InChI: InChI=1S/C77H114O38/c1-30-58(110-64-53(93)46(86)38(83)27-103-64)52(92)56(96)65(104-30)113-62-61(112-68-57(97)60(49(89)40(26-79)107-68)111-66-54(94)51(91)48(88)41(108-66)28-102-32(3)81)59(109-45(85)17-12-33-10-13-34(101-9)14-11-33)31(2)105-69(62)115-71(100)77-21-20-76(29-80)35(36(77)22-72(4,5)24-44(77)84)15-16-42-73(6)23-37(82)63(75(8,70(98)99)43(73)18-19-74(42,76)7)114-67-55(95)50(90)47(87)39(25-78)106-67/h10-15,17,30-31,36-44,46-69,78-80,82-84,86-97H,16,18-29H2,1-9H3,(H,98,99)/t30-,31+,36?,37-,38+,39+,40+,41+,42+,43+,44+,46-,47+,48+,49+,50-,51-,52-,53+,54+,55+,56+,57+,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-,73+,74+,75-,76-,77-/m0/s1
• InChIKey: LFPFDMYLNZJPSE-PZKBDJFFSA-N
• XLogP: -4.87
• TPSA: 591.10 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1647.72
LogP ≤ 5	-4.87
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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,3R,4S,4aR,6aR,6bR,8aS,9R,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The IUPAC name of (2S,3R,4S,4aR,6aR,6bR,8aS,9R,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (CID 162801873) is (2S,3R,4S,4aR,6aR,6bR,8aS,9R,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S,4aR,6aR,6bR,8aS,9R,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is COc1ccc(C=CC(=O)O[C@@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](OC(=O)[C@@]34CC[C@]5(CO)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(C(=O)O)[C@@H]7CC[C@]65C)C3CC(C)(C)C[C@H]4O)O[C@@H]2C)cc1.

What is the InChIKey of (2S,3R,4S,4aR,6aR,6bR,8aS,9R,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The InChIKey is LFPFDMYLNZJPSE-PZKBDJFFSA-N. The full InChI is InChI=1S/C77H114O38/c1-30-58(110-64-53(93)46(86)38(83)27-103-64)52(92)56(96)65(104-30)113-62-61(112-68-57(97)60(49(89)40(26-79)107-68)111-66-54(94)51(91)48(88)41(108-66)28-102-32(3)81)59(109-45(85)17-12-33-10-13-34(101-9)14-11-33)31(2)105-69(62)115-71(100)77-21-20-76(29-80)35(36(77)22-72(4,5)24-44(77)84)15-16-42-73(6)23-37(82)63(75(8,70(98)99)43(73)18-19-74(42,76)7)114-67-55(95)50(90)47(87)39(25-78)106-67/h10-15,17,30-31,36-44,46-69,78-80,82-84,86-97H,16,18-29H2,1-9H3,(H,98,99)/t30-,31+,36?,37-,38+,39+,40+,41+,42+,43+,44+,46-,47+,48+,49+,50-,51-,52-,53+,54+,55+,56+,57+,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-,73+,74+,75-,76-,77-/m0/s1.

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

(2S,3R,4S,4aR,6aR,6bR,8aS,9R,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid has a molecular weight of 1647.72 g/mol, XLogP of -4.87, 22 rotatable bonds, 19 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,4aR,6aR,6bR,8aS,9R,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 162801873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).