methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate

C55H88O24 — CID 162906952

About methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate (PubChem CID 162906952) has the molecular formula C55H88O24 and a molecular weight of 1133.28 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
• PubChem CID: 162906952
• Molecular Formula: C55H88O24
• Molecular Weight: 1133.28 g/mol
• Exact Mass: 1132.57
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5C[C@](C)(C(=O)OC)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)CC[C@]34C)[C@@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C55H88O24/c1-23-32(59)35(62)40(67)46(73-23)78-42-36(63)34(61)27(20-56)74-47(42)79-43-38(65)37(64)41(44(68)70-8)77-48(43)75-30-13-14-52(4)28(53(30,5)22-57)12-15-55(7)29(52)11-10-24-25-18-50(2,49(69)71-9)19-31(51(25,3)16-17-54(24,55)6)76-45-39(66)33(60)26(58)21-72-45/h10,23,25-43,45-48,56-67H,11-22H2,1-9H3/t23-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36-,37-,38-,39+,40+,41-,42+,43+,45-,46-,47-,48+,50-,51+,52-,53+,54+,55+/m0/s1
• InChIKey: ABLJNBWEDZHMJQ-XKBTUAFESA-N
• XLogP: -1.59
• TPSA: 369.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.28
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

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,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate (CID 162906952) is methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5C[C@](C)(C(=O)OC)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)CC[C@]34C)[C@@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate?

The InChIKey is ABLJNBWEDZHMJQ-XKBTUAFESA-N. The full InChI is InChI=1S/C55H88O24/c1-23-32(59)35(62)40(67)46(73-23)78-42-36(63)34(61)27(20-56)74-47(42)79-43-38(65)37(64)41(44(68)70-8)77-48(43)75-30-13-14-52(4)28(53(30,5)22-57)12-15-55(7)29(52)11-10-24-25-18-50(2,49(69)71-9)19-31(51(25,3)16-17-54(24,55)6)76-45-39(66)33(60)26(58)21-72-45/h10,23,25-43,45-48,56-67H,11-22H2,1-9H3/t23-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36-,37-,38-,39+,40+,41-,42+,43+,45-,46-,47-,48+,50-,51+,52-,53+,54+,55+/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate?

methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate has a molecular weight of 1133.28 g/mol, XLogP of -1.59, 12 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 162906952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).