bis(2-[5-[(4E,20E)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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);sulfuric acid

C110H208N6O38S — CID 118984400

IUPACbis(2-[5-[(4E,20E)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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);sulfuric acid
SMILESCCCCC1C(=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(OC2OC(CO)C(O)C2O)/C=C(\C)C(O)CCCC(O)CCCC(O)CCC(C)C1O.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(OC2OC(CO)C(O)C2O)/C=C(\C)C(O)CCCC(O)CCCC(O)CCC(C)C1O.O=S(=O)(O)O
InChIInChI=1S/2C55H103N3O17.H2O4S/c2*1-7-8-19-43-49(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-44(66)34(4)26-47(73-54-51(71)50(70)48(31-59)74-54)46(68)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)52(75-53(43)72)36(6)45(67)21-13-24-58-55(56)57;1-5(2,3)4/h2*25-26,33,35-52,54,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58);(H2,1,2,3,4)/b2*32-25+,34-26+;
InChIKeyBZARQXGRENRAGM-YQALYVIGSA-N
MW2254.94 g/mol
LogP3.84
Rot. Bonds24

About bis(2-[5-[(4E,20E)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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);sulfuric acid

bis(2-[5-[(4E,20E)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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);sulfuric acid (PubChem CID 118984400) has the molecular formula C110H208N6O38S and a molecular weight of 2254.94 g/mol. Its IUPAC name is bis(2-[5-[(4E,20E)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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);sulfuric acid.

Molecular Properties

Compound Namebis(2-[5-[(4E,20E)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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);sulfuric acid
PubChem CID118984400
Molecular FormulaC110H208N6O38S
Molecular Weight2254.94 g/mol
Exact Mass2253.42
IUPAC Namebis(2-[5-[(4E,20E)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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);sulfuric acid
SMILESCCCCC1C(=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(OC2OC(CO)C(O)C2O)/C=C(\C)C(O)CCCC(O)CCCC(O)CCC(C)C1O.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(OC2OC(CO)C(O)C2O)/C=C(\C)C(O)CCCC(O)CCCC(O)CCC(C)C1O.O=S(=O)(O)O
InChIInChI=1S/2C55H103N3O17.H2O4S/c2*1-7-8-19-43-49(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-44(66)34(4)26-47(73-54-51(71)50(70)48(31-59)74-54)46(68)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)52(75-53(43)72)36(6)45(67)21-13-24-58-55(56)57;1-5(2,3)4/h2*25-26,33,35-52,54,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58);(H2,1,2,3,4)/b2*32-25+,34-26+;
InChIKeyBZARQXGRENRAGM-YQALYVIGSA-N
XLogP3.84
TPSA818.90 Ų
H-Bond Donors32
H-Bond Acceptors38
Rotatable Bonds24
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002254.94
LogP ≤ 53.84
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1038

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-[5-[(4E,20E)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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);sulfuric acid?
The IUPAC name of bis(2-[5-[(4E,20E)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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);sulfuric acid (CID 118984400) is bis(2-[5-[(4E,20E)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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);sulfuric acid.
What is the SMILES notation for bis(2-[5-[(4E,20E)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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);sulfuric acid?
The canonical SMILES for bis(2-[5-[(4E,20E)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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);sulfuric acid 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(OC2OC(CO)C(O)C2O)/C=C(\C)C(O)CCCC(O)CCCC(O)CCC(C)C1O.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(OC2OC(CO)C(O)C2O)/C=C(\C)C(O)CCCC(O)CCCC(O)CCC(C)C1O.O=S(=O)(O)O.
What is the InChIKey of bis(2-[5-[(4E,20E)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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);sulfuric acid?
The InChIKey is BZARQXGRENRAGM-YQALYVIGSA-N. The full InChI is InChI=1S/2C55H103N3O17.H2O4S/c2*1-7-8-19-43-49(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-44(66)34(4)26-47(73-54-51(71)50(70)48(31-59)74-54)46(68)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)52(75-53(43)72)36(6)45(67)21-13-24-58-55(56)57;1-5(2,3)4/h2*25-26,33,35-52,54,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58);(H2,1,2,3,4)/b2*32-25+,34-26+;.
What are the key properties of bis(2-[5-[(4E,20E)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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);sulfuric acid?
bis(2-[5-[(4E,20E)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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);sulfuric acid has a molecular weight of 2254.94 g/mol, XLogP of 3.84, 24 rotatable bonds, 32 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[5-[(4E,20E)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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);sulfuric acid is sourced from PubChem (CID 118984400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).