2-[(4R,5R)-5-[(2S,4E,6S,8S,10R,11S,12R,13S,14S,16S,18S,20R,21R,24R,25S,26E,28S,29S,30E,34S,35S,36R,37S,40E)-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

C62H111N3O21 — CID 6449452

IUPAC2-[(4R,5R)-5-[(2S,4E,6S,8S,10R,11S,12R,13S,14S,16S,18S,20R,21R,24R,25S,26E,28S,29S,30E,34S,35S,36R,37S,40E)-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
SMILESCC1=C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)C[C@@H](C)C[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)[C@@H](O)[C@H](O)C[C@@H](O)C[C@H](O)/C=C\C[C@@H]([C@H](C)[C@H](O)CCCN=C(N)N)OC(=O)/C(C)=C\CC[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)CC/C=C\[C@H](C)[C@@H](O)/C=C\[C@H](C)[C@H]1O
InChIInChI=1S/C62H111N3O21/c1-32-25-42(68)29-47(73)40(9)55(78)56(79)49(75)30-43(69)28-41(67)18-13-21-50(38(7)45(71)20-14-24-65-62(63)64)84-60(83)36(5)17-12-16-34(3)54(77)39(8)46(72)19-11-10-15-33(2)44(70)23-22-35(4)53(76)37(6)27-51(48(74)26-32)85-61-59(82)58(81)57(80)52(31-66)86-61/h10,13,15,17-18,22-23,27,32-35,38-59,61,66-82H,11-12,14,16,19-21,24-26,28-31H2,1-9H3,(H4,63,64,65)/b15-10-,18-13-,23-22-,36-17-,37-27?/t32-,33-,34-,35-,38+,39-,40-,41+,42-,43-,44-,45+,46-,47-,48+,49+,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,61-/m0/s1
InChIKeyNMTGTXIJDSPVTD-CXQPLUSBSA-N
MW1234.57 g/mol
LogP-0.24
Rot. Bonds9

About 2-[(4R,5R)-5-[(2S,4E,6S,8S,10R,11S,12R,13S,14S,16S,18S,20R,21R,24R,25S,26E,28S,29S,30E,34S,35S,36R,37S,40E)-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

2-[(4R,5R)-5-[(2S,4E,6S,8S,10R,11S,12R,13S,14S,16S,18S,20R,21R,24R,25S,26E,28S,29S,30E,34S,35S,36R,37S,40E)-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 (PubChem CID 6449452) has the molecular formula C62H111N3O21 and a molecular weight of 1234.57 g/mol. Its IUPAC name is 2-[(4R,5R)-5-[(2S,4E,6S,8S,10R,11S,12R,13S,14S,16S,18S,20R,21R,24R,25S,26E,28S,29S,30E,34S,35S,36R,37S,40E)-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.

Molecular Properties

Compound Name2-[(4R,5R)-5-[(2S,4E,6S,8S,10R,11S,12R,13S,14S,16S,18S,20R,21R,24R,25S,26E,28S,29S,30E,34S,35S,36R,37S,40E)-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
PubChem CID6449452
Molecular FormulaC62H111N3O21
Molecular Weight1234.57 g/mol
Exact Mass1233.77
IUPAC Name2-[(4R,5R)-5-[(2S,4E,6S,8S,10R,11S,12R,13S,14S,16S,18S,20R,21R,24R,25S,26E,28S,29S,30E,34S,35S,36R,37S,40E)-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
SMILESCC1=C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)C[C@@H](C)C[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)[C@@H](O)[C@H](O)C[C@@H](O)C[C@H](O)/C=C\C[C@@H]([C@H](C)[C@H](O)CCCN=C(N)N)OC(=O)/C(C)=C\CC[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)CC/C=C\[C@H](C)[C@@H](O)/C=C\[C@H](C)[C@H]1O
InChIInChI=1S/C62H111N3O21/c1-32-25-42(68)29-47(73)40(9)55(78)56(79)49(75)30-43(69)28-41(67)18-13-21-50(38(7)45(71)20-14-24-65-62(63)64)84-60(83)36(5)17-12-16-34(3)54(77)39(8)46(72)19-11-10-15-33(2)44(70)23-22-35(4)53(76)37(6)27-51(48(74)26-32)85-61-59(82)58(81)57(80)52(31-66)86-61/h10,13,15,17-18,22-23,27,32-35,38-59,61,66-82H,11-12,14,16,19-21,24-26,28-31H2,1-9H3,(H4,63,64,65)/b15-10-,18-13-,23-22-,36-17-,37-27?/t32-,33-,34-,35-,38+,39-,40-,41+,42-,43-,44-,45+,46-,47-,48+,49+,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,61-/m0/s1
InChIKeyNMTGTXIJDSPVTD-CXQPLUSBSA-N
XLogP-0.24
TPSA453.07 Ų
H-Bond Donors19
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.57
LogP ≤ 5-0.24
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1022

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-[(4R,5R)-5-[(2S,4E,6S,8S,10R,11S,12R,13S,14S,16S,18S,20R,21R,24R,25S,26E,28S,29S,30E,34S,35S,36R,37S,40E)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5R)-5-[(2S,4E,6S,8S,10R,11S,12R,13S,14S,16S,18S,20R,21R,24R,25S,26E,28S,29S,30E,34S,35S,36R,37S,40E)-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?
The IUPAC name of 2-[(4R,5R)-5-[(2S,4E,6S,8S,10R,11S,12R,13S,14S,16S,18S,20R,21R,24R,25S,26E,28S,29S,30E,34S,35S,36R,37S,40E)-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 6449452) is 2-[(4R,5R)-5-[(2S,4E,6S,8S,10R,11S,12R,13S,14S,16S,18S,20R,21R,24R,25S,26E,28S,29S,30E,34S,35S,36R,37S,40E)-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.
What is the SMILES notation for 2-[(4R,5R)-5-[(2S,4E,6S,8S,10R,11S,12R,13S,14S,16S,18S,20R,21R,24R,25S,26E,28S,29S,30E,34S,35S,36R,37S,40E)-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?
The canonical SMILES for 2-[(4R,5R)-5-[(2S,4E,6S,8S,10R,11S,12R,13S,14S,16S,18S,20R,21R,24R,25S,26E,28S,29S,30E,34S,35S,36R,37S,40E)-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 is CC1=C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)C[C@@H](C)C[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)[C@@H](O)[C@H](O)C[C@@H](O)C[C@H](O)/C=C\C[C@@H]([C@H](C)[C@H](O)CCCN=C(N)N)OC(=O)/C(C)=C\CC[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)CC/C=C\[C@H](C)[C@@H](O)/C=C\[C@H](C)[C@H]1O.
What is the InChIKey of 2-[(4R,5R)-5-[(2S,4E,6S,8S,10R,11S,12R,13S,14S,16S,18S,20R,21R,24R,25S,26E,28S,29S,30E,34S,35S,36R,37S,40E)-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?
The InChIKey is NMTGTXIJDSPVTD-CXQPLUSBSA-N. The full InChI is InChI=1S/C62H111N3O21/c1-32-25-42(68)29-47(73)40(9)55(78)56(79)49(75)30-43(69)28-41(67)18-13-21-50(38(7)45(71)20-14-24-65-62(63)64)84-60(83)36(5)17-12-16-34(3)54(77)39(8)46(72)19-11-10-15-33(2)44(70)23-22-35(4)53(76)37(6)27-51(48(74)26-32)85-61-59(82)58(81)57(80)52(31-66)86-61/h10,13,15,17-18,22-23,27,32-35,38-59,61,66-82H,11-12,14,16,19-21,24-26,28-31H2,1-9H3,(H4,63,64,65)/b15-10-,18-13-,23-22-,36-17-,37-27?/t32-,33-,34-,35-,38+,39-,40-,41+,42-,43-,44-,45+,46-,47-,48+,49+,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,61-/m0/s1.
What are the key properties of 2-[(4R,5R)-5-[(2S,4E,6S,8S,10R,11S,12R,13S,14S,16S,18S,20R,21R,24R,25S,26E,28S,29S,30E,34S,35S,36R,37S,40E)-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?
2-[(4R,5R)-5-[(2S,4E,6S,8S,10R,11S,12R,13S,14S,16S,18S,20R,21R,24R,25S,26E,28S,29S,30E,34S,35S,36R,37S,40E)-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 has a molecular weight of 1234.57 g/mol, XLogP of -0.24, 9 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5R)-5-[(2S,4E,6S,8S,10R,11S,12R,13S,14S,16S,18S,20R,21R,24R,25S,26E,28S,29S,30E,34S,35S,36R,37S,40E)-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 is sourced from PubChem (CID 6449452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).