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

C62H111N3O21 — CID 162905684

About 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

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 (PubChem CID 162905684) has the molecular formula C62H111N3O21 and a molecular weight of 1234.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162905684
• Molecular Formula: C62H111N3O21
• Molecular Weight: 1234.57 g/mol
• Exact Mass: 1233.77
• IUPAC Name: 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
• SMILES: CC1=CCC[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)CCC=C[C@H](C)[C@@H](O)C=C[C@H](C)[C@@H](O)C(C)=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=CCC([C@H](C)[C@H](O)CCCN=C(N)N)OC1=O
• InChI: 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)/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+/m1/s1
• InChIKey: NMTGTXIJDSPVTD-WLDYICLCSA-N
• XLogP: -0.24
• TPSA: 453.07 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.57
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1=CCC[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)CCC=C[C@H](C)[C@@H](O)C=C[C@H](C)[C@@H](O)C(C)=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=CCC([C@H](C)[C@H](O)CCCN=C(N)N)OC1=O.

What is the InChIKey of 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?

The InChIKey is NMTGTXIJDSPVTD-WLDYICLCSA-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)/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+/m1/s1.

What are the key properties of 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?

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 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-[(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 is sourced from PubChem (CID 162905684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).