(2S,4R,5R)-5-[(2R,4S,5R)-4-[(2R,5S)-3-[(2R,3R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-3,5-dimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-ol

C41H73N3O10 — CID 148859477

IUPAC(2S,4R,5R)-5-[(2R,4S,5R)-4-[(2R,5S)-3-[(2R,3R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-3,5-dimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-ol
SMILESCCC1O[C@H](OC2C(C)[C@H](C)C([C@@H](C)CC)O[C@@H]2O[C@@H]2C(C)[C@@H](O[C@H]3C([C@H]4COCO4)O[C@](C)(O)C[C@H]3C)OC([C@@H](C)CC)[C@H]2C)[C@H](N=[N+]=[N-])C(C)[C@@H]1C
InChIInChI=1S/C41H73N3O10/c1-14-20(4)32-25(9)26(10)36(53-39-31(43-44-42)24(8)23(7)29(16-3)48-39)40(50-32)52-35-27(11)33(21(5)15-2)49-38(28(35)12)51-34-22(6)17-41(13,45)54-37(34)30-18-46-19-47-30/h20-40,45H,14-19H2,1-13H3/t20-,21-,22+,23-,24?,25-,26?,27+,28?,29?,30+,31+,32?,33?,34+,35-,36?,37?,38+,39+,40+,41-/m0/s1
InChIKeyNSWZMQBAOFKGAY-ZSBBIPEISA-N
MW768.05 g/mol
LogP7.82
Rot. Bonds13

About (2S,4R,5R)-5-[(2R,4S,5R)-4-[(2R,5S)-3-[(2R,3R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-3,5-dimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-ol

(2S,4R,5R)-5-[(2R,4S,5R)-4-[(2R,5S)-3-[(2R,3R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-3,5-dimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-ol (PubChem CID 148859477) has the molecular formula C41H73N3O10 and a molecular weight of 768.05 g/mol. Its IUPAC name is (2S,4R,5R)-5-[(2R,4S,5R)-4-[(2R,5S)-3-[(2R,3R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-3,5-dimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-ol.

Molecular Properties

Compound Name(2S,4R,5R)-5-[(2R,4S,5R)-4-[(2R,5S)-3-[(2R,3R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-3,5-dimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-ol
PubChem CID148859477
Molecular FormulaC41H73N3O10
Molecular Weight768.05 g/mol
Exact Mass767.53
IUPAC Name(2S,4R,5R)-5-[(2R,4S,5R)-4-[(2R,5S)-3-[(2R,3R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-3,5-dimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-ol
SMILESCCC1O[C@H](OC2C(C)[C@H](C)C([C@@H](C)CC)O[C@@H]2O[C@@H]2C(C)[C@@H](O[C@H]3C([C@H]4COCO4)O[C@](C)(O)C[C@H]3C)OC([C@@H](C)CC)[C@H]2C)[C@H](N=[N+]=[N-])C(C)[C@@H]1C
InChIInChI=1S/C41H73N3O10/c1-14-20(4)32-25(9)26(10)36(53-39-31(43-44-42)24(8)23(7)29(16-3)48-39)40(50-32)52-35-27(11)33(21(5)15-2)49-38(28(35)12)51-34-22(6)17-41(13,45)54-37(34)30-18-46-19-47-30/h20-40,45H,14-19H2,1-13H3/t20-,21-,22+,23-,24?,25-,26?,27+,28?,29?,30+,31+,32?,33?,34+,35-,36?,37?,38+,39+,40+,41-/m0/s1
InChIKeyNSWZMQBAOFKGAY-ZSBBIPEISA-N
XLogP7.82
TPSA152.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.05
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S,4R,5R)-5-[(2R,4S,5R)-4-[(2R,5S)-3-[(2R,3R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-3,5-dimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-[(2R,4S,5R)-4-[(2R,5S)-3-[(2R,3R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-3,5-dimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-ol?
The IUPAC name of (2S,4R,5R)-5-[(2R,4S,5R)-4-[(2R,5S)-3-[(2R,3R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-3,5-dimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-ol (CID 148859477) is (2S,4R,5R)-5-[(2R,4S,5R)-4-[(2R,5S)-3-[(2R,3R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-3,5-dimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-ol.
What is the SMILES notation for (2S,4R,5R)-5-[(2R,4S,5R)-4-[(2R,5S)-3-[(2R,3R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-3,5-dimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-ol?
The canonical SMILES for (2S,4R,5R)-5-[(2R,4S,5R)-4-[(2R,5S)-3-[(2R,3R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-3,5-dimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-ol is CCC1O[C@H](OC2C(C)[C@H](C)C([C@@H](C)CC)O[C@@H]2O[C@@H]2C(C)[C@@H](O[C@H]3C([C@H]4COCO4)O[C@](C)(O)C[C@H]3C)OC([C@@H](C)CC)[C@H]2C)[C@H](N=[N+]=[N-])C(C)[C@@H]1C.
What is the InChIKey of (2S,4R,5R)-5-[(2R,4S,5R)-4-[(2R,5S)-3-[(2R,3R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-3,5-dimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-ol?
The InChIKey is NSWZMQBAOFKGAY-ZSBBIPEISA-N. The full InChI is InChI=1S/C41H73N3O10/c1-14-20(4)32-25(9)26(10)36(53-39-31(43-44-42)24(8)23(7)29(16-3)48-39)40(50-32)52-35-27(11)33(21(5)15-2)49-38(28(35)12)51-34-22(6)17-41(13,45)54-37(34)30-18-46-19-47-30/h20-40,45H,14-19H2,1-13H3/t20-,21-,22+,23-,24?,25-,26?,27+,28?,29?,30+,31+,32?,33?,34+,35-,36?,37?,38+,39+,40+,41-/m0/s1.
What are the key properties of (2S,4R,5R)-5-[(2R,4S,5R)-4-[(2R,5S)-3-[(2R,3R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-3,5-dimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-ol?
(2S,4R,5R)-5-[(2R,4S,5R)-4-[(2R,5S)-3-[(2R,3R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-3,5-dimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-ol has a molecular weight of 768.05 g/mol, XLogP of 7.82, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-5-[(2R,4S,5R)-4-[(2R,5S)-3-[(2R,3R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-3,5-dimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-ol is sourced from PubChem (CID 148859477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).