(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-7,14-dioxabicyclo[11.2.1]hexadecane-2,8-dione

C49H77N5O16 — CID 88543807

About (1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-7,14-dioxabicyclo[11.2.1]hexadecane-2,8-dione

(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-7,14-dioxabicyclo[11.2.1]hexadecane-2,8-dione (PubChem CID 88543807) has the molecular formula C49H77N5O16 and a molecular weight of 992.17 g/mol. Its IUPAC name is (1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-7,14-dioxabicyclo[11.2.1]hexadecane-2,8-dione.

Molecular Properties

• Compound Name: (1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-7,14-dioxabicyclo[11.2.1]hexadecane-2,8-dione
• PubChem CID: 88543807
• Molecular Formula: C49H77N5O16
• Molecular Weight: 992.17 g/mol
• Exact Mass: 991.54
• IUPAC Name: (1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-7,14-dioxabicyclo[11.2.1]hexadecane-2,8-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(CCCOc4ccc([N+](=O)[O-])cc4)nn3)[C@H]2O)[C@@]2(C)C[C@@H](CO2)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C49H77N5O16/c1-12-37-49(9,60)42(57)28(3)39(55)32-23-48(8,65-26-32)44(29(4)41(30(5)45(59)68-37)69-38-24-47(7,63-11)43(58)31(6)67-38)70-46-40(56)36(22-27(2)66-46)52(10)20-18-33-25-53(51-50-33)19-13-21-64-35-16-14-34(15-17-35)54(61)62/h14-17,25,27-32,36-38,40-44,46,56-58,60H,12-13,18-24,26H2,1-11H3/t27-,28+,29+,30-,31+,32+,36+,37-,38+,40-,41+,42-,43+,44-,46+,47-,48-,49-/m1/s1
• InChIKey: ICBRUKJXWDBPBV-CKJDDDCUSA-N
• XLogP: 3.39
• TPSA: 265.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.17
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-7,14-dioxabicyclo[11.2.1]hexadecane-2,8-dione?

The IUPAC name of (1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-7,14-dioxabicyclo[11.2.1]hexadecane-2,8-dione (CID 88543807) is (1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-7,14-dioxabicyclo[11.2.1]hexadecane-2,8-dione.

What is the SMILES notation for (1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-7,14-dioxabicyclo[11.2.1]hexadecane-2,8-dione?

The canonical SMILES for (1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-7,14-dioxabicyclo[11.2.1]hexadecane-2,8-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(CCCOc4ccc([N+](=O)[O-])cc4)nn3)[C@H]2O)[C@@]2(C)C[C@@H](CO2)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-7,14-dioxabicyclo[11.2.1]hexadecane-2,8-dione?

The InChIKey is ICBRUKJXWDBPBV-CKJDDDCUSA-N. The full InChI is InChI=1S/C49H77N5O16/c1-12-37-49(9,60)42(57)28(3)39(55)32-23-48(8,65-26-32)44(29(4)41(30(5)45(59)68-37)69-38-24-47(7,63-11)43(58)31(6)67-38)70-46-40(56)36(22-27(2)66-46)52(10)20-18-33-25-53(51-50-33)19-13-21-64-35-16-14-34(15-17-35)54(61)62/h14-17,25,27-32,36-38,40-44,46,56-58,60H,12-13,18-24,26H2,1-11H3/t27-,28+,29+,30-,31+,32+,36+,37-,38+,40-,41+,42-,43+,44-,46+,47-,48-,49-/m1/s1.

What are the key properties of (1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-7,14-dioxabicyclo[11.2.1]hexadecane-2,8-dione?

(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-7,14-dioxabicyclo[11.2.1]hexadecane-2,8-dione has a molecular weight of 992.17 g/mol, XLogP of 3.39, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-7,14-dioxabicyclo[11.2.1]hexadecane-2,8-dione is sourced from PubChem (CID 88543807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).