2-[(4R,5R)-4-hydroxy-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-35-pentyl-1-oxacyclohexatriaconta-4,20-dien-2-yl]hexyl]guanidine

C51H97N3O12 — CID 163004408

About 2-[(4R,5R)-4-hydroxy-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-35-pentyl-1-oxacyclohexatriaconta-4,20-dien-2-yl]hexyl]guanidine

2-[(4R,5R)-4-hydroxy-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-35-pentyl-1-oxacyclohexatriaconta-4,20-dien-2-yl]hexyl]guanidine (PubChem CID 163004408) has the molecular formula C51H97N3O12 and a molecular weight of 944.35 g/mol. Its IUPAC name is 2-[(4R,5R)-4-hydroxy-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-35-pentyl-1-oxacyclohexatriaconta-4,20-dien-2-yl]hexyl]guanidine.

Molecular Properties

• Compound Name: 2-[(4R,5R)-4-hydroxy-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-35-pentyl-1-oxacyclohexatriaconta-4,20-dien-2-yl]hexyl]guanidine
• PubChem CID: 163004408
• Molecular Formula: C51H97N3O12
• Molecular Weight: 944.35 g/mol
• Exact Mass: 943.71
• IUPAC Name: 2-[(4R,5R)-4-hydroxy-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-35-pentyl-1-oxacyclohexatriaconta-4,20-dien-2-yl]hexyl]guanidine
• SMILES: CCCCC[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/C51H97N3O12/c1-7-8-9-20-45-48(64)35(4)24-25-39(56)18-12-17-38(55)19-13-21-46(62)34(3)23-26-41(58)30-43(60)32-44(61)31-42(59)29-40(57)16-11-10-15-33(2)28-36(5)49(66-50(45)65)37(6)47(63)22-14-27-54-51(52)53/h23,28,35-49,55-64H,7-22,24-27,29-32H2,1-6H3,(H4,52,53,54)/t35-,36+,37-,38-,39+,40+,41+,42+,43-,44+,45+,46+,47-,48+,49-/m1/s1
• InChIKey: HLOCLNAPDUAVNF-RUVOZMRISA-N
• XLogP: 5.20
• TPSA: 293.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	944.35
LogP ≤ 5	5.20
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)-4-hydroxy-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-35-pentyl-1-oxacyclohexatriaconta-4,20-dien-2-yl]hexyl]guanidine?

The IUPAC name of 2-[(4R,5R)-4-hydroxy-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-35-pentyl-1-oxacyclohexatriaconta-4,20-dien-2-yl]hexyl]guanidine (CID 163004408) is 2-[(4R,5R)-4-hydroxy-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-35-pentyl-1-oxacyclohexatriaconta-4,20-dien-2-yl]hexyl]guanidine.

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

The canonical SMILES for 2-[(4R,5R)-4-hydroxy-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-35-pentyl-1-oxacyclohexatriaconta-4,20-dien-2-yl]hexyl]guanidine is CCCCC[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)-4-hydroxy-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-35-pentyl-1-oxacyclohexatriaconta-4,20-dien-2-yl]hexyl]guanidine?

The InChIKey is HLOCLNAPDUAVNF-RUVOZMRISA-N. The full InChI is InChI=1S/C51H97N3O12/c1-7-8-9-20-45-48(64)35(4)24-25-39(56)18-12-17-38(55)19-13-21-46(62)34(3)23-26-41(58)30-43(60)32-44(61)31-42(59)29-40(57)16-11-10-15-33(2)28-36(5)49(66-50(45)65)37(6)47(63)22-14-27-54-51(52)53/h23,28,35-49,55-64H,7-22,24-27,29-32H2,1-6H3,(H4,52,53,54)/t35-,36+,37-,38-,39+,40+,41+,42+,43-,44+,45+,46+,47-,48+,49-/m1/s1.

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

2-[(4R,5R)-4-hydroxy-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-35-pentyl-1-oxacyclohexatriaconta-4,20-dien-2-yl]hexyl]guanidine has a molecular weight of 944.35 g/mol, XLogP of 5.20, 10 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5R)-4-hydroxy-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-35-pentyl-1-oxacyclohexatriaconta-4,20-dien-2-yl]hexyl]guanidine is sourced from PubChem (CID 163004408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).