2-(2,2-dimethylpropyl)-1-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]guanidine

C64H105N3O13 — CID 59980889

IUPAC2-(2,2-dimethylpropyl)-1-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]guanidine
SMILESC=C/C=C/CC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCN/C(N)=N/CC(C)(C)C
InChIInChI=1S/C64H105N3O13/c1-8-9-10-11-19-22-29-47(2)62(80)49(4)60(78)38-24-21-18-16-14-12-13-15-17-20-23-37-59(77)48(3)61(79)45-58(76)44-55(73)35-27-34-54(72)43-57(75)42-53(71)33-26-32-51(69)40-50(68)30-25-31-52(70)41-56(74)36-28-39-66-63(65)67-46-64(5,6)7/h8-10,12-18,20-27,29-30,33,35,38,47-60,62,68-78,80H,1,11,19,28,31-32,34,36-37,39-46H2,2-7H3,(H3,65,66,67)/b10-9+,13-12+,16-14+,17-15+,21-18+,23-20+,29-22+,30-25+,33-26+,35-27+,38-24+
InChIKeyVTEATELHAWOEQZ-FRMBNOQOSA-N
MW1124.55 g/mol
LogP6.51
Rot. Bonds44

About 2-(2,2-dimethylpropyl)-1-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]guanidine

2-(2,2-dimethylpropyl)-1-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]guanidine (PubChem CID 59980889) has the molecular formula C64H105N3O13 and a molecular weight of 1124.55 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-1-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]guanidine.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-1-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]guanidine
PubChem CID59980889
Molecular FormulaC64H105N3O13
Molecular Weight1124.55 g/mol
Exact Mass1123.76
IUPAC Name2-(2,2-dimethylpropyl)-1-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]guanidine
SMILESC=C/C=C/CC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCN/C(N)=N/CC(C)(C)C
InChIInChI=1S/C64H105N3O13/c1-8-9-10-11-19-22-29-47(2)62(80)49(4)60(78)38-24-21-18-16-14-12-13-15-17-20-23-37-59(77)48(3)61(79)45-58(76)44-55(73)35-27-34-54(72)43-57(75)42-53(71)33-26-32-51(69)40-50(68)30-25-31-52(70)41-56(74)36-28-39-66-63(65)67-46-64(5,6)7/h8-10,12-18,20-27,29-30,33,35,38,47-60,62,68-78,80H,1,11,19,28,31-32,34,36-37,39-46H2,2-7H3,(H3,65,66,67)/b10-9+,13-12+,16-14+,17-15+,21-18+,23-20+,29-22+,30-25+,33-26+,35-27+,38-24+
InChIKeyVTEATELHAWOEQZ-FRMBNOQOSA-N
XLogP6.51
TPSA310.24 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds44
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001124.55
LogP ≤ 56.51
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

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': 'polyene', 'substructure': 'N/A'}

Analyze 2-(2,2-dimethylpropyl)-1-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-1-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]guanidine?
The IUPAC name of 2-(2,2-dimethylpropyl)-1-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]guanidine (CID 59980889) is 2-(2,2-dimethylpropyl)-1-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]guanidine.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-1-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]guanidine?
The canonical SMILES for 2-(2,2-dimethylpropyl)-1-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]guanidine is C=C/C=C/CC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCN/C(N)=N/CC(C)(C)C.
What is the InChIKey of 2-(2,2-dimethylpropyl)-1-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]guanidine?
The InChIKey is VTEATELHAWOEQZ-FRMBNOQOSA-N. The full InChI is InChI=1S/C64H105N3O13/c1-8-9-10-11-19-22-29-47(2)62(80)49(4)60(78)38-24-21-18-16-14-12-13-15-17-20-23-37-59(77)48(3)61(79)45-58(76)44-55(73)35-27-34-54(72)43-57(75)42-53(71)33-26-32-51(69)40-50(68)30-25-31-52(70)41-56(74)36-28-39-66-63(65)67-46-64(5,6)7/h8-10,12-18,20-27,29-30,33,35,38,47-60,62,68-78,80H,1,11,19,28,31-32,34,36-37,39-46H2,2-7H3,(H3,65,66,67)/b10-9+,13-12+,16-14+,17-15+,21-18+,23-20+,29-22+,30-25+,33-26+,35-27+,38-24+.
What are the key properties of 2-(2,2-dimethylpropyl)-1-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]guanidine?
2-(2,2-dimethylpropyl)-1-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]guanidine has a molecular weight of 1124.55 g/mol, XLogP of 6.51, 44 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-1-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]guanidine is sourced from PubChem (CID 59980889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).