2-[(4R,5R)-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-35-hexyl-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

C52H99N3O12 — CID 162987557

About 2-[(4R,5R)-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-35-hexyl-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-[(4R,5R)-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-35-hexyl-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 162987557) has the molecular formula C52H99N3O12 and a molecular weight of 958.37 g/mol. Its IUPAC name is 2-[(4R,5R)-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-35-hexyl-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-[(4R,5R)-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-35-hexyl-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: 162987557
• Molecular Formula: C52H99N3O12
• Molecular Weight: 958.37 g/mol
• Exact Mass: 957.72
• IUPAC Name: 2-[(4R,5R)-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-35-hexyl-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: CCCCCC[C@@H]1C(=O)O[C@@H]([C@H](C)[C@H](O)CCCN=C(N)N)[C@@H](C)C=C(C)CCCC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)CC=C(C)[C@@H](O)CCC[C@H](O)CCC[C@H](O)CC[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C52H99N3O12/c1-7-8-9-10-21-46-49(65)36(4)25-26-40(57)19-13-18-39(56)20-14-22-47(63)35(3)24-27-42(59)31-44(61)33-45(62)32-43(60)30-41(58)17-12-11-16-34(2)29-37(5)50(67-51(46)66)38(6)48(64)23-15-28-55-52(53)54/h24,29,36-50,56-65H,7-23,25-28,30-33H2,1-6H3,(H4,53,54,55)/t36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,46+,47+,48-,49+,50-/m1/s1
• InChIKey: OKSCRTAGZOIPHI-MOEJFYIZSA-N
• XLogP: 5.59
• TPSA: 293.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	958.37
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

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-[(4R,5R)-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-35-hexyl-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-[(4R,5R)-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-35-hexyl-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 162987557) is 2-[(4R,5R)-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-35-hexyl-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-[(4R,5R)-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-35-hexyl-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-[(4R,5R)-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-35-hexyl-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 CCCCCC[C@@H]1C(=O)O[C@@H]([C@H](C)[C@H](O)CCCN=C(N)N)[C@@H](C)C=C(C)CCCC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)CC=C(C)[C@@H](O)CCC[C@H](O)CCC[C@H](O)CC[C@@H](C)[C@@H]1O.

What is the InChIKey of 2-[(4R,5R)-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-35-hexyl-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 OKSCRTAGZOIPHI-MOEJFYIZSA-N. The full InChI is InChI=1S/C52H99N3O12/c1-7-8-9-10-21-46-49(65)36(4)25-26-40(57)19-13-18-39(56)20-14-22-47(63)35(3)24-27-42(59)31-44(61)33-45(62)32-43(60)30-41(58)17-12-11-16-34(2)29-37(5)50(67-51(46)66)38(6)48(64)23-15-28-55-52(53)54/h24,29,36-50,56-65H,7-23,25-28,30-33H2,1-6H3,(H4,53,54,55)/t36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,46+,47+,48-,49+,50-/m1/s1.

What are the key properties of 2-[(4R,5R)-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-35-hexyl-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-[(4R,5R)-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-35-hexyl-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 958.37 g/mol, XLogP of 5.59, 11 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5R)-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-35-hexyl-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 162987557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).