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

C53H84O20 — CID 163022621

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

[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,10R,12aR,14bS)-10-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 163022621) has the molecular formula C53H84O20 and a molecular weight of 1041.23 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,10R,12aR,14bS)-10-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,10R,12aR,14bS)-10-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 163022621
• Molecular Formula: C53H84O20
• Molecular Weight: 1041.23 g/mol
• Exact Mass: 1040.56
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,10R,12aR,14bS)-10-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: C=C1CC[C@]2(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[C@H]6OC[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]8O)[C@H](O)[C@H]7C)[C@@H]6O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]2C1
• InChI: InChI=1S/C53H84O20/c1-23-11-16-53(48(65)73-47-40(63)38(61)36(59)29(20-54)68-47)18-17-51(7)26(27(53)19-23)9-10-32-50(6)14-13-33(49(4,5)31(50)12-15-52(32,51)8)70-45-41(64)42(28(56)22-66-45)71-44-24(2)34(57)43(30(21-55)69-44)72-46-39(62)37(60)35(58)25(3)67-46/h9,24-25,27-47,54-64H,1,10-22H2,2-8H3/t24-,25+,27+,28+,29+,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41+,42-,43-,44+,45-,46-,47-,50+,51+,52+,53+/m1/s1
• InChIKey: QADAZYQMXQYVSQ-OEHMLYAQSA-N
• XLogP: 0.44
• TPSA: 313.44 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.23
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,10R,12aR,14bS)-10-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 163022621) is [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,10R,12aR,14bS)-10-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

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

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,10R,12aR,14bS)-10-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C=C1CC[C@]2(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[C@H]6OC[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]8O)[C@H](O)[C@H]7C)[C@@H]6O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]2C1.

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

The InChIKey is QADAZYQMXQYVSQ-OEHMLYAQSA-N. The full InChI is InChI=1S/C53H84O20/c1-23-11-16-53(48(65)73-47-40(63)38(61)36(59)29(20-54)68-47)18-17-51(7)26(27(53)19-23)9-10-32-50(6)14-13-33(49(4,5)31(50)12-15-52(32,51)8)70-45-41(64)42(28(56)22-66-45)71-44-24(2)34(57)43(30(21-55)69-44)72-46-39(62)37(60)35(58)25(3)67-46/h9,24-25,27-47,54-64H,1,10-22H2,2-8H3/t24-,25+,27+,28+,29+,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41+,42-,43-,44+,45-,46-,47-,50+,51+,52+,53+/m1/s1.

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

[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,10R,12aR,14bS)-10-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1041.23 g/mol, XLogP of 0.44, 10 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bS,8aS,10R,12aR,14bS)-10-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 163022621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).