methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-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]-3,5-dihydroxy-4-[(1R,2R)-2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate

C50H78O20 — CID 163028878

About methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-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]-3,5-dihydroxy-4-[(1R,2R)-2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-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]-3,5-dihydroxy-4-[(1R,2R)-2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate (PubChem CID 163028878) has the molecular formula C50H78O20 and a molecular weight of 999.15 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-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]-3,5-dihydroxy-4-[(1R,2R)-2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-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]-3,5-dihydroxy-4-[(1R,2R)-2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate
• PubChem CID: 163028878
• Molecular Formula: C50H78O20
• Molecular Weight: 999.15 g/mol
• Exact Mass: 998.51
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-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]-3,5-dihydroxy-4-[(1R,2R)-2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate
• SMILES: COC(=O)CO[C@H](O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)C2(C)C)O[C@H](C(=O)OC)[C@H]1O)[C@@H](O)C(=O)OC
• InChI: InChI=1S/C50H78O20/c1-45(2)17-19-50(44(61)70-42-33(55)32(54)31(53)26(22-51)66-42)20-18-48(6)24(25(50)21-45)11-12-28-47(5)15-14-29(46(3,4)27(47)13-16-49(28,48)7)67-43-35(57)37(34(56)38(69-43)40(60)64-10)68-41(36(58)39(59)63-9)65-23-30(52)62-8/h11,25-29,31-38,41-43,51,53-58H,12-23H2,1-10H3/t25-,26+,27+,28-,29-,31+,32-,33+,34-,35+,36-,37-,38-,41+,42-,43+,47-,48+,49+,50-/m0/s1
• InChIKey: FQMIHRXBIJNIAB-FWMIUMEXSA-N
• XLogP: 1.57
• TPSA: 292.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.15
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-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]-3,5-dihydroxy-4-[(1R,2R)-2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-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]-3,5-dihydroxy-4-[(1R,2R)-2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate (CID 163028878) is methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-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]-3,5-dihydroxy-4-[(1R,2R)-2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-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]-3,5-dihydroxy-4-[(1R,2R)-2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-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]-3,5-dihydroxy-4-[(1R,2R)-2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate is COC(=O)CO[C@H](O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)C2(C)C)O[C@H](C(=O)OC)[C@H]1O)[C@@H](O)C(=O)OC.

What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-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]-3,5-dihydroxy-4-[(1R,2R)-2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate?

The InChIKey is FQMIHRXBIJNIAB-FWMIUMEXSA-N. The full InChI is InChI=1S/C50H78O20/c1-45(2)17-19-50(44(61)70-42-33(55)32(54)31(53)26(22-51)66-42)20-18-48(6)24(25(50)21-45)11-12-28-47(5)15-14-29(46(3,4)27(47)13-16-49(28,48)7)67-43-35(57)37(34(56)38(69-43)40(60)64-10)68-41(36(58)39(59)63-9)65-23-30(52)62-8/h11,25-29,31-38,41-43,51,53-58H,12-23H2,1-10H3/t25-,26+,27+,28-,29-,31+,32-,33+,34-,35+,36-,37-,38-,41+,42-,43+,47-,48+,49+,50-/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-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]-3,5-dihydroxy-4-[(1R,2R)-2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-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]-3,5-dihydroxy-4-[(1R,2R)-2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate has a molecular weight of 999.15 g/mol, XLogP of 1.57, 13 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-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]-3,5-dihydroxy-4-[(1R,2R)-2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate is sourced from PubChem (CID 163028878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).