[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,9S,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3S,4S,5S,6S)-4-[(2R,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

C75H122O40 — CID 162834404

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,9S,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3S,4S,5S,6S)-4-[(2R,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,9S,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3S,4S,5S,6S)-4-[(2R,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (PubChem CID 162834404) has the molecular formula C75H122O40 and a molecular weight of 1663.76 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,9S,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3S,4S,5S,6S)-4-[(2R,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,9S,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3S,4S,5S,6S)-4-[(2R,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• PubChem CID: 162834404
• Molecular Formula: C75H122O40
• Molecular Weight: 1663.76 g/mol
• Exact Mass: 1662.75
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,9S,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3S,4S,5S,6S)-4-[(2R,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@@H]5CC=C6[C@@H]7CC(C)(C)CC[C@@]7(C(=O)O[C@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H](O)[C@@H]7O)CC[C@@H]6[C@@]5(C)CC[C@@H]4[C@@]3(C)CO)OC[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O
• InChI: InChI=1S/C75H122O40/c1-26-40(82)46(88)52(94)64(103-26)113-60-56(98)68(107-35(21-78)58(60)111-65-54(96)49(91)57(34(20-77)106-65)110-63-50(92)42(84)31(80)22-100-63)112-59-41(83)27(2)104-67(55(59)97)114-61-43(85)32(81)23-101-69(61)109-39-12-14-73(6)37-9-8-28-29(72(37,5)13-11-38(73)74(39,7)25-79)10-15-75(17-16-71(3,4)18-30(28)75)70(99)115-66-53(95)48(90)45(87)36(108-66)24-102-62-51(93)47(89)44(86)33(19-76)105-62/h8,26-27,29-69,76-98H,9-25H2,1-7H3/t26-,27+,29+,30+,31+,32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44-,45+,46+,47+,48+,49+,50-,51-,52+,53+,54-,55+,56+,57-,58-,59+,60+,61-,62-,63-,64+,65-,66-,67+,68-,69+,72-,73-,74-,75+/m1/s1
• InChIKey: KXEMXTJARLJCKJ-FMMQKZEJSA-N
• XLogP: -8.82
• TPSA: 630.04 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 40
• Rotatable Bonds: 21
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1663.76
LogP ≤ 5	-8.82
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	40

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 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,9S,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3S,4S,5S,6S)-4-[(2R,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,9S,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3S,4S,5S,6S)-4-[(2R,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (CID 162834404) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,9S,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3S,4S,5S,6S)-4-[(2R,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,9S,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3S,4S,5S,6S)-4-[(2R,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,9S,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3S,4S,5S,6S)-4-[(2R,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@@H]5CC=C6[C@@H]7CC(C)(C)CC[C@@]7(C(=O)O[C@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H](O)[C@@H]7O)CC[C@@H]6[C@@]5(C)CC[C@@H]4[C@@]3(C)CO)OC[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,9S,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3S,4S,5S,6S)-4-[(2R,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The InChIKey is KXEMXTJARLJCKJ-FMMQKZEJSA-N. The full InChI is InChI=1S/C75H122O40/c1-26-40(82)46(88)52(94)64(103-26)113-60-56(98)68(107-35(21-78)58(60)111-65-54(96)49(91)57(34(20-77)106-65)110-63-50(92)42(84)31(80)22-100-63)112-59-41(83)27(2)104-67(55(59)97)114-61-43(85)32(81)23-101-69(61)109-39-12-14-73(6)37-9-8-28-29(72(37,5)13-11-38(73)74(39,7)25-79)10-15-75(17-16-71(3,4)18-30(28)75)70(99)115-66-53(95)48(90)45(87)36(108-66)24-102-62-51(93)47(89)44(86)33(19-76)105-62/h8,26-27,29-69,76-98H,9-25H2,1-7H3/t26-,27+,29+,30+,31+,32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44-,45+,46+,47+,48+,49+,50-,51-,52+,53+,54-,55+,56+,57-,58-,59+,60+,61-,62-,63-,64+,65-,66-,67+,68-,69+,72-,73-,74-,75+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,9S,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3S,4S,5S,6S)-4-[(2R,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,9S,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3S,4S,5S,6S)-4-[(2R,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate has a molecular weight of 1663.76 g/mol, XLogP of -8.82, 21 rotatable bonds, 23 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,9S,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3S,4S,5S,6S)-4-[(2R,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 162834404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).