[(2R,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C64H105NO23 — CID 44603497

About [(2R,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2R,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 44603497) has the molecular formula C64H105NO23 and a molecular weight of 1256.53 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 44603497
• Molecular Formula: C64H105NO23
• Molecular Weight: 1256.53 g/mol
• Exact Mass: 1255.71
• IUPAC Name: [(2R,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CC[C@H](O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@H](NC(=O)CCCCCCCCCCCO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C64H105NO23/c1-33-52(86-55-49(77)45(73)36(69)31-82-55)48(76)51(79)56(83-33)87-53-47(75)44(65-43(72)17-15-13-11-9-8-10-12-14-16-26-81-54-50(78)46(74)38(30-67)85-54)37(29-66)84-57(53)88-58(80)64-25-24-59(2,3)27-35(64)34-18-19-40-60(4)22-21-41(70)61(5,32-68)39(60)20-23-62(40,6)63(34,7)28-42(64)71/h18,32-33,35-42,44-57,66-67,69-71,73-79H,8-17,19-31H2,1-7H3,(H,65,72)/t33-,35?,36+,37+,38-,39?,40?,41-,42+,44-,45-,46-,47-,48-,49+,50+,51+,52-,53+,54+,55+,56-,57+,60-,61-,62+,63+,64+/m0/s1
• InChIKey: HAERTYBSBZRFPT-SWOQXPQTSA-N
• XLogP: 1.44
• TPSA: 379.84 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.53
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2R,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 44603497) is [(2R,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CC[C@H](O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@H](NC(=O)CCCCCCCCCCCO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is HAERTYBSBZRFPT-SWOQXPQTSA-N. The full InChI is InChI=1S/C64H105NO23/c1-33-52(86-55-49(77)45(73)36(69)31-82-55)48(76)51(79)56(83-33)87-53-47(75)44(65-43(72)17-15-13-11-9-8-10-12-14-16-26-81-54-50(78)46(74)38(30-67)85-54)37(29-66)84-57(53)88-58(80)64-25-24-59(2,3)27-35(64)34-18-19-40-60(4)22-21-41(70)61(5,32-68)39(60)20-23-62(40,6)63(34,7)28-42(64)71/h18,32-33,35-42,44-57,66-67,69-71,73-79H,8-17,19-31H2,1-7H3,(H,65,72)/t33-,35?,36+,37+,38-,39?,40?,41-,42+,44-,45-,46-,47-,48-,49+,50+,51+,52-,53+,54+,55+,56-,57+,60-,61-,62+,63+,64+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[(2R,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1256.53 g/mol, XLogP of 1.44, 23 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-5-[12-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxydodecanoylamino]-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 44603497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).