2-[5-[(4E,20E)-35-hexyl-10,12,14,16,18,19,22,26,30,34-decahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine

C52H99N3O13 — CID 71557153

About 2-[5-[(4E,20E)-35-hexyl-10,12,14,16,18,19,22,26,30,34-decahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine

2-[5-[(4E,20E)-35-hexyl-10,12,14,16,18,19,22,26,30,34-decahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine (PubChem CID 71557153) has the molecular formula C52H99N3O13 and a molecular weight of 974.37 g/mol. Its IUPAC name is 2-[5-[(4E,20E)-35-hexyl-10,12,14,16,18,19,22,26,30,34-decahydroxy-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-hexyl-10,12,14,16,18,19,22,26,30,34-decahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine
• PubChem CID: 71557153
• Molecular Formula: C52H99N3O13
• Molecular Weight: 974.37 g/mol
• Exact Mass: 973.72
• IUPAC Name: 2-[5-[(4E,20E)-35-hexyl-10,12,14,16,18,19,22,26,30,34-decahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine
• SMILES: CCCCCCC1C(=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(O)/C=C(/C)C(O)CCCC(O)CCCC(O)CCC(C)C1O
• InChI: InChI=1S/C52H99N3O13/c1-7-8-9-10-21-44-49(66)34(3)24-25-39(57)19-13-18-38(56)20-14-22-45(62)35(4)28-47(64)48(65)32-43(61)31-42(60)30-41(59)29-40(58)17-12-11-16-33(2)27-36(5)50(68-51(44)67)37(6)46(63)23-15-26-55-52(53)54/h27-28,34,36-50,56-66H,7-26,29-32H2,1-6H3,(H4,53,54,55)/b33-27-,35-28-
• InChIKey: PTRKLJDOSMBWQQ-TWMZOGGISA-N
• XLogP: 4.56
• TPSA: 313.23 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.37
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

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-hexyl-10,12,14,16,18,19,22,26,30,34-decahydroxy-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-hexyl-10,12,14,16,18,19,22,26,30,34-decahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine (CID 71557153) is 2-[5-[(4E,20E)-35-hexyl-10,12,14,16,18,19,22,26,30,34-decahydroxy-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-hexyl-10,12,14,16,18,19,22,26,30,34-decahydroxy-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-hexyl-10,12,14,16,18,19,22,26,30,34-decahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine is CCCCCCC1C(=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(O)/C=C(/C)C(O)CCCC(O)CCCC(O)CCC(C)C1O.

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

The InChIKey is PTRKLJDOSMBWQQ-TWMZOGGISA-N. The full InChI is InChI=1S/C52H99N3O13/c1-7-8-9-10-21-44-49(66)34(3)24-25-39(57)19-13-18-38(56)20-14-22-45(62)35(4)28-47(64)48(65)32-43(61)31-42(60)30-41(59)29-40(58)17-12-11-16-33(2)27-36(5)50(68-51(44)67)37(6)46(63)23-15-26-55-52(53)54/h27-28,34,36-50,56-66H,7-26,29-32H2,1-6H3,(H4,53,54,55)/b33-27-,35-28-.

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

2-[5-[(4E,20E)-35-hexyl-10,12,14,16,18,19,22,26,30,34-decahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine has a molecular weight of 974.37 g/mol, XLogP of 4.56, 11 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4E,20E)-35-hexyl-10,12,14,16,18,19,22,26,30,34-decahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine is sourced from PubChem (CID 71557153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).