(2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aR,6bS,8S,8aR,9R,10R,12aR,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-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

C46H70O14 — CID 163078939

About (2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aR,6bS,8S,8aR,9R,10R,12aR,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-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

(2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aR,6bS,8S,8aR,9R,10R,12aR,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-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 163078939) has the molecular formula C46H70O14 and a molecular weight of 847.05 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aR,6bS,8S,8aR,9R,10R,12aR,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-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: (2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aR,6bS,8S,8aR,9R,10R,12aR,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-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: 163078939
• Molecular Formula: C46H70O14
• Molecular Weight: 847.05 g/mol
• Exact Mass: 846.48
• IUPAC Name: (2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aR,6bS,8S,8aR,9R,10R,12aR,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-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: C/C=C(\C)C(=O)OC[C@@]12[C@H](CC(C)(C)[C@@H](OC(=O)/C(C)=C/C)[C@@H]1O)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)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O
• InChI: InChI=1S/C46H70O14/c1-11-23(3)38(55)57-22-46-26(19-41(5,6)36(35(46)52)60-39(56)24(4)12-2)25-13-14-28-42(7)17-16-30(58-40-33(51)31(49)32(50)34(59-40)37(53)54)43(8,21-47)27(42)15-18-44(28,9)45(25,10)20-29(46)48/h11-13,26-36,40,47-52H,14-22H2,1-10H3,(H,53,54)/b23-11+,24-12+/t26-,27-,28-,29+,30-,31+,32-,33-,34-,35+,36+,40+,42+,43-,44-,45-,46+/m1/s1
• InChIKey: HXMHDLGRRVPZTP-OKGLJJNGSA-N
• XLogP: 3.98
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.05
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 (2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aR,6bS,8S,8aR,9R,10R,12aR,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-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 (2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aR,6bS,8S,8aR,9R,10R,12aR,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-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 163078939) is (2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aR,6bS,8S,8aR,9R,10R,12aR,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-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 (2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aR,6bS,8S,8aR,9R,10R,12aR,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-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 (2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aR,6bS,8S,8aR,9R,10R,12aR,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-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 C/C=C(\C)C(=O)OC[C@@]12[C@H](CC(C)(C)[C@@H](OC(=O)/C(C)=C/C)[C@@H]1O)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)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O.

What is the InChIKey of (2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aR,6bS,8S,8aR,9R,10R,12aR,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-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 HXMHDLGRRVPZTP-OKGLJJNGSA-N. The full InChI is InChI=1S/C46H70O14/c1-11-23(3)38(55)57-22-46-26(19-41(5,6)36(35(46)52)60-39(56)24(4)12-2)25-13-14-28-42(7)17-16-30(58-40-33(51)31(49)32(50)34(59-40)37(53)54)43(8,21-47)27(42)15-18-44(28,9)45(25,10)20-29(46)48/h11-13,26-36,40,47-52H,14-22H2,1-10H3,(H,53,54)/b23-11+,24-12+/t26-,27-,28-,29+,30-,31+,32-,33-,34-,35+,36+,40+,42+,43-,44-,45-,46+/m1/s1.

What are the key properties of (2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aR,6bS,8S,8aR,9R,10R,12aR,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-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?

(2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aR,6bS,8S,8aR,9R,10R,12aR,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-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 847.05 g/mol, XLogP of 3.98, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aR,6bS,8S,8aR,9R,10R,12aR,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-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 163078939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).