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

C48H91N3O13 — CID 163056325

IUPAC2-[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
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(O)C=C(C)C(O)CC(O)CCCC(O)CCC(C)C1O
InChIInChI=1S/C48H91N3O13/c1-7-8-17-40-45(62)30(3)19-20-34(52)15-11-16-36(54)27-42(59)31(4)23-43(60)44(61)28-39(57)26-38(56)25-37(55)24-35(53)14-10-9-13-29(2)22-32(5)46(64-47(40)63)33(6)41(58)18-12-21-51-48(49)50/h22-23,30,32-46,52-62H,7-21,24-28H2,1-6H3,(H4,49,50,51)
InChIKeyDZHBSACGXURSOI-UHFFFAOYSA-N
MW918.26 g/mol
LogP3.00
Rot. Bonds9

About 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

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 (PubChem CID 163056325) has the molecular formula C48H91N3O13 and a molecular weight of 918.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163056325
Molecular FormulaC48H91N3O13
Molecular Weight918.26 g/mol
Exact Mass917.66
IUPAC Name2-[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
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(O)C=C(C)C(O)CC(O)CCCC(O)CCC(C)C1O
InChIInChI=1S/C48H91N3O13/c1-7-8-17-40-45(62)30(3)19-20-34(52)15-11-16-36(54)27-42(59)31(4)23-43(60)44(61)28-39(57)26-38(56)25-37(55)24-35(53)14-10-9-13-29(2)22-32(5)46(64-47(40)63)33(6)41(58)18-12-21-51-48(49)50/h22-23,30,32-46,52-62H,7-21,24-28H2,1-6H3,(H4,49,50,51)
InChIKeyDZHBSACGXURSOI-UHFFFAOYSA-N
XLogP3.00
TPSA313.23 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.26
LogP ≤ 53.00
H-Bond Donors ≤ 513
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'}

Analyze 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 with MolForge

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Related Compounds

Primycin
CID 6446787
(5-(19-(alpha-D-Arabinofuranosyloxy)-35-butyl-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxooxacyclohexatriaconta-4,20-dien-2-yl)-4-hydroxyhexyl)guanidine
CID 418027
2-[5-[35-butyl-19-[(2S,3S,4S,5R)-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
CID 3050429
Unii-M3Y14N50DX
CID 13753772
2-[5-[(4Z,20Z)-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
CID 139033084
Turonicin A
CID 171117859
Malolactomycin D
CID 10843967
Propanedioic acid, mono(17-(9-((aminoiminomethyl)amino)-1,3-dimethyl-3-nonenyl)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo(35.3.1)hentetraconta-12,14,22-trien-3-yl) ester
CID 6449115
Pseudo-primycin A(sub 1) acetate
CID 6449778
Monazomycin B
CID 6443998
Guanidylfungin B
CID 6444089
CID 139589034
CID 139589034

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(O)C=C(C)C(O)CC(O)CCCC(O)CCC(C)C1O.
What is the InChIKey of 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?
The InChIKey is DZHBSACGXURSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H91N3O13/c1-7-8-17-40-45(62)30(3)19-20-34(52)15-11-16-36(54)27-42(59)31(4)23-43(60)44(61)28-39(57)26-38(56)25-37(55)24-35(53)14-10-9-13-29(2)22-32(5)46(64-47(40)63)33(6)41(58)18-12-21-51-48(49)50/h22-23,30,32-46,52-62H,7-21,24-28H2,1-6H3,(H4,49,50,51).
What are the key properties of 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?
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 has a molecular weight of 918.26 g/mol, XLogP of 3.00, 9 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163056325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).