2-[5-[(4E,20E)-35-butyl-19-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine

C55H103N3O16 — CID 102487110

About 2-[5-[(4E,20E)-35-butyl-19-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine

2-[5-[(4E,20E)-35-butyl-19-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine (PubChem CID 102487110) has the molecular formula C55H103N3O16 and a molecular weight of 1062.43 g/mol. Its IUPAC name is 2-[5-[(4E,20E)-35-butyl-19-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine.

Molecular Properties

• Compound Name: 2-[5-[(4E,20E)-35-butyl-19-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine
• PubChem CID: 102487110
• Molecular Formula: C55H103N3O16
• Molecular Weight: 1062.43 g/mol
• Exact Mass: 1061.73
• IUPAC Name: 2-[5-[(4E,20E)-35-butyl-19-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine
• SMILES: CCCCC1C(=O)OC(C(C)C(O)CCCN=C(N)N)C(C)/C=C(\C)CCCCC(O)CC(O)CC(O)CC(O)CC(O)C([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)/C=C(\C)C(O)CCCC(O)CCCC(O)CCC(C)C1O
• InChI: InChI=1S/C55H103N3O16/c1-7-8-19-43-49(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-45(66)34(4)26-44(53-51(71)50(70)48(31-59)73-53)47(68)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)52(74-54(43)72)36(6)46(67)21-13-24-58-55(56)57/h25-26,33,35-53,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58)/b32-25+,34-26+/t33?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48-,49?,50-,51+,52?,53-/m1/s1
• InChIKey: RCQPJDNZLOWUFQ-WACLWXDKSA-N
• XLogP: 2.52
• TPSA: 362.92 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.43
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4E,20E)-35-butyl-19-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine?

The IUPAC name of 2-[5-[(4E,20E)-35-butyl-19-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine (CID 102487110) is 2-[5-[(4E,20E)-35-butyl-19-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine.

What is the SMILES notation for 2-[5-[(4E,20E)-35-butyl-19-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine?

The canonical SMILES for 2-[5-[(4E,20E)-35-butyl-19-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine is CCCCC1C(=O)OC(C(C)C(O)CCCN=C(N)N)C(C)/C=C(\C)CCCCC(O)CC(O)CC(O)CC(O)CC(O)C([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)/C=C(\C)C(O)CCCC(O)CCCC(O)CCC(C)C1O.

What is the InChIKey of 2-[5-[(4E,20E)-35-butyl-19-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine?

The InChIKey is RCQPJDNZLOWUFQ-WACLWXDKSA-N. The full InChI is InChI=1S/C55H103N3O16/c1-7-8-19-43-49(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-45(66)34(4)26-44(53-51(71)50(70)48(31-59)73-53)47(68)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)52(74-54(43)72)36(6)46(67)21-13-24-58-55(56)57/h25-26,33,35-53,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58)/b32-25+,34-26+/t33?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48-,49?,50-,51+,52?,53-/m1/s1.

What are the key properties of 2-[5-[(4E,20E)-35-butyl-19-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine?

2-[5-[(4E,20E)-35-butyl-19-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine has a molecular weight of 1062.43 g/mol, XLogP of 2.52, 11 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4E,20E)-35-butyl-19-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine is sourced from PubChem (CID 102487110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).