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

C56H88O23 — CID 163014081

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

methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 163014081) has the molecular formula C56H88O23 and a molecular weight of 1129.30 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• PubChem CID: 163014081
• Molecular Formula: C56H88O23
• Molecular Weight: 1129.30 g/mol
• Exact Mass: 1128.57
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• SMILES: CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](OC(C)=O)[C@]3(CO)[C@H](O)[C@H](O)[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3CC2(C)C)O[C@H]1C
• InChI: InChI=1S/C56H88O23/c1-13-23(2)46(69)76-39-24(3)72-48(38(66)36(39)64)79-44-45(73-25(4)59)56(22-58)27(20-51(44,5)6)26-14-15-30-53(9)18-17-31(52(7,8)29(53)16-19-54(30,10)55(26,11)42(67)43(56)68)75-50-41(35(63)34(62)40(77-50)47(70)71-12)78-49-37(65)33(61)32(60)28(21-57)74-49/h13-14,24,27-45,48-50,57-58,60-68H,15-22H2,1-12H3/t24-,27-,28+,29-,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42-,43+,44-,45-,48+,49-,50+,53-,54+,55-,56-/m0/s1
• InChIKey: WVFQXKKENVPJMZ-GDYLEZJFSA-N
• XLogP: -0.21
• TPSA: 356.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.30
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (CID 163014081) is methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.

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

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](OC(C)=O)[C@]3(CO)[C@H](O)[C@H](O)[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3CC2(C)C)O[C@H]1C.

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

The InChIKey is WVFQXKKENVPJMZ-GDYLEZJFSA-N. The full InChI is InChI=1S/C56H88O23/c1-13-23(2)46(69)76-39-24(3)72-48(38(66)36(39)64)79-44-45(73-25(4)59)56(22-58)27(20-51(44,5)6)26-14-15-30-53(9)18-17-31(52(7,8)29(53)16-19-54(30,10)55(26,11)42(67)43(56)68)75-50-41(35(63)34(62)40(77-50)47(70)71-12)78-49-37(65)33(61)32(60)28(21-57)74-49/h13-14,24,27-45,48-50,57-58,60-68H,15-22H2,1-12H3/t24-,27-,28+,29-,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42-,43+,44-,45-,48+,49-,50+,53-,54+,55-,56-/m0/s1.

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

methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 1129.30 g/mol, XLogP of -0.21, 12 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 163014081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).