(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[(2R,3R,4S,5R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-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

C71H112O38 — CID 155814874

About (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[(2R,3R,4S,5R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-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

(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[(2R,3R,4S,5R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-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 155814874) has the molecular formula C71H112O38 and a molecular weight of 1573.64 g/mol. Its IUPAC name is (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[(2R,3R,4S,5R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-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: (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[(2R,3R,4S,5R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-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: 155814874
• Molecular Formula: C71H112O38
• Molecular Weight: 1573.64 g/mol
• Exact Mass: 1572.68
• IUPAC Name: (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[(2R,3R,4S,5R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-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)O[C@H]1[C@H](O[C@H]2[C@@H](O)C[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@H]5OC[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@H]7O)[C@@H](O)[C@H]6O)[C@H]5O)[C@H](O)C[C@]34C)[C@]2(C)C(=O)O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C71H112O38/c1-25-38(80)51(106-62-54(90)70(94,23-74)24-97-62)47(89)59(98-25)107-52-39(81)31(77)21-96-60(52)103-48-26(2)99-57(44(86)42(48)84)104-49-32(78)22-95-56(46(49)88)109-64(93)71-15-14-65(4,5)16-29(71)28-10-11-35-66(6)17-30(76)55(69(9,63(91)92)36(66)12-13-67(35,7)68(28,8)18-37(71)79)108-61-53(100-27(3)75)45(87)50(34(20-73)102-61)105-58-43(85)41(83)40(82)33(19-72)101-58/h10,25-26,29-62,72-74,76-90,94H,11-24H2,1-9H3,(H,91,92)/t25-,26-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38-,39-,40+,41-,42-,43+,44+,45-,46+,47+,48-,49-,50+,51+,52+,53+,54-,55-,56+,57-,58-,59-,60-,61-,62-,66+,67+,68+,69-,70+,71+/m0/s1
• InChIKey: LRDWFIGKAMRJIY-WJWMAANISA-N
• XLogP: -7.01
• TPSA: 594.26 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 37
• Rotatable Bonds: 19
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1573.64
LogP ≤ 5	-7.01
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[(2R,3R,4S,5R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-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 (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[(2R,3R,4S,5R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-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 155814874) is (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[(2R,3R,4S,5R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-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 (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[(2R,3R,4S,5R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-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 (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[(2R,3R,4S,5R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-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)O[C@H]1[C@H](O[C@H]2[C@@H](O)C[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@H]5OC[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@H]7O)[C@@H](O)[C@H]6O)[C@H]5O)[C@H](O)C[C@]34C)[C@]2(C)C(=O)O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[(2R,3R,4S,5R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-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 LRDWFIGKAMRJIY-WJWMAANISA-N. The full InChI is InChI=1S/C71H112O38/c1-25-38(80)51(106-62-54(90)70(94,23-74)24-97-62)47(89)59(98-25)107-52-39(81)31(77)21-96-60(52)103-48-26(2)99-57(44(86)42(48)84)104-49-32(78)22-95-56(46(49)88)109-64(93)71-15-14-65(4,5)16-29(71)28-10-11-35-66(6)17-30(76)55(69(9,63(91)92)36(66)12-13-67(35,7)68(28,8)18-37(71)79)108-61-53(100-27(3)75)45(87)50(34(20-73)102-61)105-58-43(85)41(83)40(82)33(19-72)101-58/h10,25-26,29-62,72-74,76-90,94H,11-24H2,1-9H3,(H,91,92)/t25-,26-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38-,39-,40+,41-,42-,43+,44+,45-,46+,47+,48-,49-,50+,51+,52+,53+,54-,55-,56+,57-,58-,59-,60-,61-,62-,66+,67+,68+,69-,70+,71+/m0/s1.

What are the key properties of (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[(2R,3R,4S,5R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-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?

(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[(2R,3R,4S,5R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-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 1573.64 g/mol, XLogP of -7.01, 19 rotatable bonds, 20 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[(2R,3R,4S,5R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-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 155814874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).