[(2S,5R)-5-[11-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyundecanoylamino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-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

C63H103NO23 — CID 162465089

About [(2S,5R)-5-[11-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyundecanoylamino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-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

[(2S,5R)-5-[11-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyundecanoylamino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-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 162465089) has the molecular formula C63H103NO23 and a molecular weight of 1242.50 g/mol. Its IUPAC name is [(2S,5R)-5-[11-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyundecanoylamino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-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: [(2S,5R)-5-[11-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyundecanoylamino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-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: 162465089
• Molecular Formula: C63H103NO23
• Molecular Weight: 1242.50 g/mol
• Exact Mass: 1241.69
• IUPAC Name: [(2S,5R)-5-[11-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyundecanoylamino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-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: CC1O[C@@H](OC2C(O)[C@@H](NC(=O)CCCCCCCCCCO[C@@H]3O[C@@H](CO)C(O)C3O)C(CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]2(C)C[C@@H]3O)C(O)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O)C1O
• InChI: InChI=1S/C63H103NO23/c1-32-51(85-54-48(76)44(72)35(68)30-81-54)47(75)50(78)55(82-32)86-52-46(74)43(64-42(71)16-14-12-10-8-9-11-13-15-25-80-53-49(77)45(73)37(29-66)84-53)36(28-65)83-56(52)87-57(79)63-24-23-58(2,3)26-34(63)33-17-18-39-59(4)21-20-40(69)60(5,31-67)38(59)19-22-61(39,6)62(33,7)27-41(63)70/h17,31-32,34-41,43-56,65-66,68-70,72-78H,8-16,18-30H2,1-7H3,(H,64,71)/t32?,34?,35-,36?,37+,38-,39?,40+,41+,43+,44?,45?,46?,47?,48?,49?,50?,51+,52?,53-,54+,55+,56+,59?,60-,61+,62-,63-/m1/s1
• InChIKey: LLBTYHAAWIULCV-NXKVVJRFSA-N
• XLogP: 1.05
• TPSA: 379.84 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.50
LogP ≤ 5	1.05
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 [(2S,5R)-5-[11-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyundecanoylamino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-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 [(2S,5R)-5-[11-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyundecanoylamino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-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 162465089) is [(2S,5R)-5-[11-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyundecanoylamino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-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 [(2S,5R)-5-[11-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyundecanoylamino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-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 [(2S,5R)-5-[11-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyundecanoylamino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-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 CC1O[C@@H](OC2C(O)[C@@H](NC(=O)CCCCCCCCCCO[C@@H]3O[C@@H](CO)C(O)C3O)C(CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]2(C)C[C@@H]3O)C(O)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O)C1O.

What is the InChIKey of [(2S,5R)-5-[11-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyundecanoylamino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-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 LLBTYHAAWIULCV-NXKVVJRFSA-N. The full InChI is InChI=1S/C63H103NO23/c1-32-51(85-54-48(76)44(72)35(68)30-81-54)47(75)50(78)55(82-32)86-52-46(74)43(64-42(71)16-14-12-10-8-9-11-13-15-25-80-53-49(77)45(73)37(29-66)84-53)36(28-65)83-56(52)87-57(79)63-24-23-58(2,3)26-34(63)33-17-18-39-59(4)21-20-40(69)60(5,31-67)38(59)19-22-61(39,6)62(33,7)27-41(63)70/h17,31-32,34-41,43-56,65-66,68-70,72-78H,8-16,18-30H2,1-7H3,(H,64,71)/t32?,34?,35-,36?,37+,38-,39?,40+,41+,43+,44?,45?,46?,47?,48?,49?,50?,51+,52?,53-,54+,55+,56+,59?,60-,61+,62-,63-/m1/s1.

What are the key properties of [(2S,5R)-5-[11-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyundecanoylamino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-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?

[(2S,5R)-5-[11-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyundecanoylamino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-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 1242.50 g/mol, XLogP of 1.05, 22 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-[11-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyundecanoylamino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-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 162465089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).