acetic acid;2-[3-[(6E,22Z)-37-butyl-21-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,12,14,16,18,20,24,28,32,36-decahydroxy-3,5,7,23,35-pentamethyl-38-oxo-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine

C57H107N3O19 — CID 6449778

IUPACacetic acid;2-[3-[(6E,22Z)-37-butyl-21-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,12,14,16,18,20,24,28,32,36-decahydroxy-3,5,7,23,35-pentamethyl-38-oxo-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine
SMILESCC(=O)O.CCCCC1C(=O)OC(CCCN=C(N)N)C(C)C(O)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
InChIInChI=1S/C55H103N3O17.C2H4O2/c1-7-8-19-43-50(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-44(66)34(4)26-47(74-54-52(71)51(70)48(31-59)75-54)45(67)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)49(68)36(6)46(73-53(43)72)21-13-24-58-55(56)57;1-2(3)4/h25-26,33,35-52,54,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58);1H3,(H,3,4)/b32-25+,34-26-;
InChIKeyFVXNCZAMTCGPMW-DPJHKVQOSA-N
MW1138.48 g/mol
LogP2.34
Rot. Bonds10

About acetic acid;2-[3-[(6E,22Z)-37-butyl-21-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,12,14,16,18,20,24,28,32,36-decahydroxy-3,5,7,23,35-pentamethyl-38-oxo-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine

acetic acid;2-[3-[(6E,22Z)-37-butyl-21-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,12,14,16,18,20,24,28,32,36-decahydroxy-3,5,7,23,35-pentamethyl-38-oxo-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine (PubChem CID 6449778) has the molecular formula C57H107N3O19 and a molecular weight of 1138.48 g/mol. Its IUPAC name is acetic acid;2-[3-[(6E,22Z)-37-butyl-21-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,12,14,16,18,20,24,28,32,36-decahydroxy-3,5,7,23,35-pentamethyl-38-oxo-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine.

Molecular Properties

Compound Nameacetic acid;2-[3-[(6E,22Z)-37-butyl-21-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,12,14,16,18,20,24,28,32,36-decahydroxy-3,5,7,23,35-pentamethyl-38-oxo-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine
PubChem CID6449778
Molecular FormulaC57H107N3O19
Molecular Weight1138.48 g/mol
Exact Mass1137.75
IUPAC Nameacetic acid;2-[3-[(6E,22Z)-37-butyl-21-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,12,14,16,18,20,24,28,32,36-decahydroxy-3,5,7,23,35-pentamethyl-38-oxo-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine
SMILESCC(=O)O.CCCCC1C(=O)OC(CCCN=C(N)N)C(C)C(O)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
InChIInChI=1S/C55H103N3O17.C2H4O2/c1-7-8-19-43-50(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-44(66)34(4)26-47(74-54-52(71)51(70)48(31-59)75-54)45(67)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)49(68)36(6)46(73-53(43)72)21-13-24-58-55(56)57;1-2(3)4/h25-26,33,35-52,54,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58);1H3,(H,3,4)/b32-25+,34-26-;
InChIKeyFVXNCZAMTCGPMW-DPJHKVQOSA-N
XLogP2.34
TPSA409.45 Ų
H-Bond Donors16
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.48
LogP ≤ 52.34
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1019

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'}

Analyze acetic acid;2-[3-[(6E,22Z)-37-butyl-21-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,12,14,16,18,20,24,28,32,36-decahydroxy-3,5,7,23,35-pentamethyl-38-oxo-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[3-[(6E,22Z)-37-butyl-21-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,12,14,16,18,20,24,28,32,36-decahydroxy-3,5,7,23,35-pentamethyl-38-oxo-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine?
The IUPAC name of acetic acid;2-[3-[(6E,22Z)-37-butyl-21-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,12,14,16,18,20,24,28,32,36-decahydroxy-3,5,7,23,35-pentamethyl-38-oxo-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine (CID 6449778) is acetic acid;2-[3-[(6E,22Z)-37-butyl-21-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,12,14,16,18,20,24,28,32,36-decahydroxy-3,5,7,23,35-pentamethyl-38-oxo-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine.
What is the SMILES notation for acetic acid;2-[3-[(6E,22Z)-37-butyl-21-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,12,14,16,18,20,24,28,32,36-decahydroxy-3,5,7,23,35-pentamethyl-38-oxo-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine?
The canonical SMILES for acetic acid;2-[3-[(6E,22Z)-37-butyl-21-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,12,14,16,18,20,24,28,32,36-decahydroxy-3,5,7,23,35-pentamethyl-38-oxo-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine is CC(=O)O.CCCCC1C(=O)OC(CCCN=C(N)N)C(C)C(O)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.
What is the InChIKey of acetic acid;2-[3-[(6E,22Z)-37-butyl-21-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,12,14,16,18,20,24,28,32,36-decahydroxy-3,5,7,23,35-pentamethyl-38-oxo-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine?
The InChIKey is FVXNCZAMTCGPMW-DPJHKVQOSA-N. The full InChI is InChI=1S/C55H103N3O17.C2H4O2/c1-7-8-19-43-50(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-44(66)34(4)26-47(74-54-52(71)51(70)48(31-59)75-54)45(67)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)49(68)36(6)46(73-53(43)72)21-13-24-58-55(56)57;1-2(3)4/h25-26,33,35-52,54,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58);1H3,(H,3,4)/b32-25+,34-26-;.
What are the key properties of acetic acid;2-[3-[(6E,22Z)-37-butyl-21-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,12,14,16,18,20,24,28,32,36-decahydroxy-3,5,7,23,35-pentamethyl-38-oxo-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine?
acetic acid;2-[3-[(6E,22Z)-37-butyl-21-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,12,14,16,18,20,24,28,32,36-decahydroxy-3,5,7,23,35-pentamethyl-38-oxo-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine has a molecular weight of 1138.48 g/mol, XLogP of 2.34, 10 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[3-[(6E,22Z)-37-butyl-21-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,12,14,16,18,20,24,28,32,36-decahydroxy-3,5,7,23,35-pentamethyl-38-oxo-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine is sourced from PubChem (CID 6449778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).