1-[(E)-11-(3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-15-yl)-9-methyldodec-4-enyl]-2-methylguanidine

C56H101N3O15 — CID 6443999

IUPAC1-[(E)-11-(3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-15-yl)-9-methyldodec-4-enyl]-2-methylguanidine
SMILESC/N=C(\N)NCCC/C=C/CCCC(C)CC(C)C1OC(=O)C(C)C(O)C=CC(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)CC(O)CC(O)C(C)C(O)C=CC=CC1C)CC(O)C2O
InChIInChI=1S/C56H101N3O15/c1-33(18-14-12-10-11-13-17-25-59-55(57)58-9)26-37(5)52-36(4)19-15-16-20-44(62)38(6)48(66)29-42(61)27-41(60)28-43-30-50(68)53(70)56(72,74-43)32-51(69)35(3)22-23-45(63)39(7)49(67)31-47(65)34(2)21-24-46(64)40(8)54(71)73-52/h10-11,15-16,19-21,24,33-53,60-70,72H,12-14,17-18,22-23,25-32H2,1-9H3,(H3,57,58,59)/b11-10+,19-15?,20-16?,24-21?
InChIKeyPPUSZMZQPGFMIJ-HURQSWDASA-N
MW1056.43 g/mol
LogP3.28
Rot. Bonds11

About 1-[(E)-11-(3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-15-yl)-9-methyldodec-4-enyl]-2-methylguanidine

1-[(E)-11-(3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-15-yl)-9-methyldodec-4-enyl]-2-methylguanidine (PubChem CID 6443999) has the molecular formula C56H101N3O15 and a molecular weight of 1056.43 g/mol. Its IUPAC name is 1-[(E)-11-(3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-15-yl)-9-methyldodec-4-enyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(E)-11-(3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-15-yl)-9-methyldodec-4-enyl]-2-methylguanidine
PubChem CID6443999
Molecular FormulaC56H101N3O15
Molecular Weight1056.43 g/mol
Exact Mass1055.72
IUPAC Name1-[(E)-11-(3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-15-yl)-9-methyldodec-4-enyl]-2-methylguanidine
SMILESC/N=C(\N)NCCC/C=C/CCCC(C)CC(C)C1OC(=O)C(C)C(O)C=CC(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)CC(O)CC(O)C(C)C(O)C=CC=CC1C)CC(O)C2O
InChIInChI=1S/C56H101N3O15/c1-33(18-14-12-10-11-13-17-25-59-55(57)58-9)26-37(5)52-36(4)19-15-16-20-44(62)38(6)48(66)29-42(61)27-41(60)28-43-30-50(68)53(70)56(72,74-43)32-51(69)35(3)22-23-45(63)39(7)49(67)31-47(65)34(2)21-24-46(64)40(8)54(71)73-52/h10-11,15-16,19-21,24,33-53,60-70,72H,12-14,17-18,22-23,25-32H2,1-9H3,(H3,57,58,59)/b11-10+,19-15?,20-16?,24-21?
InChIKeyPPUSZMZQPGFMIJ-HURQSWDASA-N
XLogP3.28
TPSA328.70 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.43
LogP ≤ 53.28
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

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 1-[(E)-11-(3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-15-yl)-9-methyldodec-4-enyl]-2-methylguanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-11-(3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-15-yl)-9-methyldodec-4-enyl]-2-methylguanidine?
The IUPAC name of 1-[(E)-11-(3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-15-yl)-9-methyldodec-4-enyl]-2-methylguanidine (CID 6443999) is 1-[(E)-11-(3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-15-yl)-9-methyldodec-4-enyl]-2-methylguanidine.
What is the SMILES notation for 1-[(E)-11-(3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-15-yl)-9-methyldodec-4-enyl]-2-methylguanidine?
The canonical SMILES for 1-[(E)-11-(3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-15-yl)-9-methyldodec-4-enyl]-2-methylguanidine is C/N=C(\N)NCCC/C=C/CCCC(C)CC(C)C1OC(=O)C(C)C(O)C=CC(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)CC(O)CC(O)C(C)C(O)C=CC=CC1C)CC(O)C2O.
What is the InChIKey of 1-[(E)-11-(3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-15-yl)-9-methyldodec-4-enyl]-2-methylguanidine?
The InChIKey is PPUSZMZQPGFMIJ-HURQSWDASA-N. The full InChI is InChI=1S/C56H101N3O15/c1-33(18-14-12-10-11-13-17-25-59-55(57)58-9)26-37(5)52-36(4)19-15-16-20-44(62)38(6)48(66)29-42(61)27-41(60)28-43-30-50(68)53(70)56(72,74-43)32-51(69)35(3)22-23-45(63)39(7)49(67)31-47(65)34(2)21-24-46(64)40(8)54(71)73-52/h10-11,15-16,19-21,24,33-53,60-70,72H,12-14,17-18,22-23,25-32H2,1-9H3,(H3,57,58,59)/b11-10+,19-15?,20-16?,24-21?.
What are the key properties of 1-[(E)-11-(3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-15-yl)-9-methyldodec-4-enyl]-2-methylguanidine?
1-[(E)-11-(3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-15-yl)-9-methyldodec-4-enyl]-2-methylguanidine has a molecular weight of 1056.43 g/mol, XLogP of 3.28, 11 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-11-(3,5,7,9,19,23,25,27,31,33,34,35-dodecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-15-yl)-9-methyldodec-4-enyl]-2-methylguanidine is sourced from PubChem (CID 6443999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).