2-[5-(35-butyl-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

C50H95N3O12 — CID 78111774

IUPAC2-[5-(35-butyl-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
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)CC=C(C)C(O)CCCC(O)CCCC(O)CCC(C)C1O
InChIInChI=1S/C50H95N3O12/c1-7-8-19-44-47(63)34(4)23-24-38(55)17-11-16-37(54)18-12-20-45(61)33(3)22-25-40(57)29-42(59)31-43(60)30-41(58)28-39(56)15-10-9-14-32(2)27-35(5)48(65-49(44)64)36(6)46(62)21-13-26-53-50(51)52/h22,27,34-48,54-63H,7-21,23-26,28-31H2,1-6H3,(H4,51,52,53)
InChIKeyMTSOQIYWDSVDTR-UHFFFAOYSA-N
MW930.32 g/mol
LogP4.81
Rot. Bonds9

About 2-[5-(35-butyl-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

2-[5-(35-butyl-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 (PubChem CID 78111774) has the molecular formula C50H95N3O12 and a molecular weight of 930.32 g/mol. Its IUPAC name is 2-[5-(35-butyl-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.

Molecular Properties

Compound Name2-[5-(35-butyl-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
PubChem CID78111774
Molecular FormulaC50H95N3O12
Molecular Weight930.32 g/mol
Exact Mass929.69
IUPAC Name2-[5-(35-butyl-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
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)CC=C(C)C(O)CCCC(O)CCCC(O)CCC(C)C1O
InChIInChI=1S/C50H95N3O12/c1-7-8-19-44-47(63)34(4)23-24-38(55)17-11-16-37(54)18-12-20-45(61)33(3)22-25-40(57)29-42(59)31-43(60)30-41(58)28-39(56)15-10-9-14-32(2)27-35(5)48(65-49(44)64)36(6)46(62)21-13-26-53-50(51)52/h22,27,34-48,54-63H,7-21,23-26,28-31H2,1-6H3,(H4,51,52,53)
InChIKeyMTSOQIYWDSVDTR-UHFFFAOYSA-N
XLogP4.81
TPSA293.00 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.32
LogP ≤ 54.81
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

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 2-[5-(35-butyl-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 with MolForge

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Related Compounds

2-[(4R,5R)-4-hydroxy-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-35-pentyl-1-oxacyclohexatriaconta-4,20-dien-2-yl]hexyl]guanidine
CID 163004408
2-[(4R,5R)-5-[(2R,3S,10S,12S,14S,16R,18S,22S,26R,30S,33R,34S,35S)-35-hexyl-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
CID 162987557
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
2-[5-(33-butyl-10,12,14,16,18,19,22,24,28,32-decahydroxy-3,5,21,31-tetramethyl-34-oxo-1-oxacyclotetratriaconta-4,20-dien-2-yl)-4-hydroxyhexyl]guanidine
CID 163056325
2-[5-[(4E,20E)-35-butyl-19-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-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
CID 102487110
2-[3-[(6E,22E)-4,12,14,16,18,20,21,24,28,32,36-undecahydroxy-3,5,7,23,35-pentamethyl-38-oxo-37-pentyl-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine
CID 10373708
2-[(4R,5R)-5-[(6S,8S,10R,11S,12R,13S,14S,16S,18R,20S,21S,24R,25S,28S,29S,34S,35S,36R,37S)-6,8,10,11,12,14,16,20,24,28,34,36-dodecahydroxy-13,18,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxyhexyl]guanidine
CID 162905684
4-butyl-1,3-dimethylcyclohexene;methanol
CID 20561551
(3Z)-4-methylcyclooct-3-en-1-ol
CID 23092761
4,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163008030
(3E)-14-butyl-4,17-dimethylbicyclo[8.7.0]heptadec-3-ene;ethane
CID 145240141
3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-butyl-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-20-(1H-imidazol-5-ylmethyl)-14-methyl-17,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,35-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclopentatriacont-5-yl]propanoic acid
CID 56832700

Frequently Asked Questions

What is the IUPAC name of 2-[5-(35-butyl-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?
The IUPAC name of 2-[5-(35-butyl-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 (CID 78111774) is 2-[5-(35-butyl-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.
What is the SMILES notation for 2-[5-(35-butyl-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?
The canonical SMILES for 2-[5-(35-butyl-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 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)CC=C(C)C(O)CCCC(O)CCCC(O)CCC(C)C1O.
What is the InChIKey of 2-[5-(35-butyl-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?
The InChIKey is MTSOQIYWDSVDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H95N3O12/c1-7-8-19-44-47(63)34(4)23-24-38(55)17-11-16-37(54)18-12-20-45(61)33(3)22-25-40(57)29-42(59)31-43(60)30-41(58)28-39(56)15-10-9-14-32(2)27-35(5)48(65-49(44)64)36(6)46(62)21-13-26-53-50(51)52/h22,27,34-48,54-63H,7-21,23-26,28-31H2,1-6H3,(H4,51,52,53).
What are the key properties of 2-[5-(35-butyl-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?
2-[5-(35-butyl-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 has a molecular weight of 930.32 g/mol, XLogP of 4.81, 9 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(35-butyl-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 is sourced from PubChem (CID 78111774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).