methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

C43H68O15 — CID 162861434

About methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 162861434) has the molecular formula C43H68O15 and a molecular weight of 825.00 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 162861434
• Molecular Formula: C43H68O15
• Molecular Weight: 825.00 g/mol
• Exact Mass: 824.46
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6[C@H](O)C(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C43H68O15/c1-38(2)15-17-43(37(53)58-35-30(49)27(46)26(45)21(19-44)55-35)18-16-41(6)20(25(43)33(38)51)9-10-23-40(5)13-12-24(39(3,4)22(40)11-14-42(23,41)7)56-36-31(50)28(47)29(48)32(57-36)34(52)54-8/h9,21-33,35-36,44-51H,10-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,35+,36-,40+,41-,42-,43+/m1/s1
• InChIKey: MJIYAWBHOSCUDQ-DFOMINPWSA-N
• XLogP: 1.47
• TPSA: 242.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.00
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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 methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 162861434) is methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6[C@H](O)C(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is MJIYAWBHOSCUDQ-DFOMINPWSA-N. The full InChI is InChI=1S/C43H68O15/c1-38(2)15-17-43(37(53)58-35-30(49)27(46)26(45)21(19-44)55-35)18-16-41(6)20(25(43)33(38)51)9-10-23-40(5)13-12-24(39(3,4)22(40)11-14-42(23,41)7)56-36-31(50)28(47)29(48)32(57-36)34(52)54-8/h9,21-33,35-36,44-51H,10-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,35+,36-,40+,41-,42-,43+/m1/s1.

What are the key properties of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?

methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 825.00 g/mol, XLogP of 1.47, 6 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 162861434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).