[(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,4S)-4,5-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-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

C52H82O21 — CID 5315387

About [(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,4S)-4,5-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-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

[(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,4S)-4,5-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-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 5315387) has the molecular formula C52H82O21 and a molecular weight of 1043.21 g/mol. Its IUPAC name is [(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,4S)-4,5-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-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: [(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,4S)-4,5-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-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: 5315387
• Molecular Formula: C52H82O21
• Molecular Weight: 1043.21 g/mol
• Exact Mass: 1042.53
• IUPAC Name: [(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,4S)-4,5-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-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=C1CCC2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)C(O)[C@H](O)C4O)C(O)[C@H](O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[C@@H]6OCC(O)[C@H](O)C6O[C@@H]6OC(C)[C@H](O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
• InChI: InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-45-41(64)38(61)35(58)28(70-45)21-67-43-39(62)37(60)34(57)27(19-53)69-43)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)71-46-42(33(56)26(54)20-66-46)72-44-40(63)36(59)32(55)23(2)68-44/h8,23,25-46,53-64H,1,9-21H2,2-7H3/t23?,25?,26?,27-,28-,29?,30?,31?,32+,33+,34?,35?,36?,37+,38+,39?,40?,41?,42?,43-,44+,45+,46+,49?,50?,51?,52?/m1/s1
• InChIKey: LRUAAMJPSCCEJI-KJCMYBACSA-N
• XLogP: -0.84
• TPSA: 333.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.21
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

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 [(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,4S)-4,5-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-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 [(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,4S)-4,5-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-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 5315387) is [(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,4S)-4,5-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-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 [(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,4S)-4,5-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-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 [(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,4S)-4,5-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-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=C1CCC2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)C(O)[C@H](O)C4O)C(O)[C@H](O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[C@@H]6OCC(O)[C@H](O)C6O[C@@H]6OC(C)[C@H](O)C(O)C6O)C(C)(C)C5CCC43C)C2C1.

What is the InChIKey of [(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,4S)-4,5-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-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 LRUAAMJPSCCEJI-KJCMYBACSA-N. The full InChI is InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-45-41(64)38(61)35(58)28(70-45)21-67-43-39(62)37(60)34(57)27(19-53)69-43)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)71-46-42(33(56)26(54)20-66-46)72-44-40(63)36(59)32(55)23(2)68-44/h8,23,25-46,53-64H,1,9-21H2,2-7H3/t23?,25?,26?,27-,28-,29?,30?,31?,32+,33+,34?,35?,36?,37+,38+,39?,40?,41?,42?,43-,44+,45+,46+,49?,50?,51?,52?/m1/s1.

What are the key properties of [(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,4S)-4,5-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-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?

[(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,4S)-4,5-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-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 1043.21 g/mol, XLogP of -0.84, 10 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,4S)-4,5-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-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 5315387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).