[(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate

C41H66N12O16 — CID 158478756

IUPAC[(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(NC(=O)CN=[N+]=[N-])[C@@H](C)[C@@H]1C.CC(=O)OCC1OC(OC(C)=O)C(NC(=O)CN=[N+]=[N-])[C@@H](C)[C@H]1C.CCC1OC(OC(C)=O)C(NC(=O)CN=[N+]=[N-])[C@@H](C)[C@@H]1C
InChIInChI=1S/2C14H22N4O6.C13H22N4O4/c2*1-7-8(2)13(17-12(21)5-16-18-15)14(23-10(4)20)24-11(7)6-22-9(3)19;1-5-10-7(2)8(3)12(13(21-10)20-9(4)18)16-11(19)6-15-17-14/h2*7-8,11,13-14H,5-6H2,1-4H3,(H,17,21);7-8,10,12-13H,5-6H2,1-4H3,(H,16,19)/t7-,8+,11?,13?,14?;7-,8-,11?,13?,14?;7-,8-,10?,12?,13?/m100/s1
InChIKeyHHGNCQIVRUFKQP-MRVLPZQCSA-N
MW983.05 g/mol
LogP3.56
Rot. Bonds17

About [(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate

[(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate (PubChem CID 158478756) has the molecular formula C41H66N12O16 and a molecular weight of 983.05 g/mol. Its IUPAC name is [(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate
PubChem CID158478756
Molecular FormulaC41H66N12O16
Molecular Weight983.05 g/mol
Exact Mass982.47
IUPAC Name[(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(NC(=O)CN=[N+]=[N-])[C@@H](C)[C@@H]1C.CC(=O)OCC1OC(OC(C)=O)C(NC(=O)CN=[N+]=[N-])[C@@H](C)[C@H]1C.CCC1OC(OC(C)=O)C(NC(=O)CN=[N+]=[N-])[C@@H](C)[C@@H]1C
InChIInChI=1S/2C14H22N4O6.C13H22N4O4/c2*1-7-8(2)13(17-12(21)5-16-18-15)14(23-10(4)20)24-11(7)6-22-9(3)19;1-5-10-7(2)8(3)12(13(21-10)20-9(4)18)16-11(19)6-15-17-14/h2*7-8,11,13-14H,5-6H2,1-4H3,(H,17,21);7-8,10,12-13H,5-6H2,1-4H3,(H,16,19)/t7-,8+,11?,13?,14?;7-,8-,11?,13?,14?;7-,8-,10?,12?,13?/m100/s1
InChIKeyHHGNCQIVRUFKQP-MRVLPZQCSA-N
XLogP3.56
TPSA392.77 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.05
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 [(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-3,4,6-triacetyloxy-5-[(2-azidoacetyl)amino]oxan-2-yl]methyl acetate
CID 71311754
[(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate
CID 159247991
2-azido-N-[(2R,4S,5S)-6-ethyl-2-hydroxy-4,5-dimethyloxan-3-yl]acetamide
CID 158768916
[(3R,4R,6S)-3,4-diacetyloxy-5-[(2-azidoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate
CID 58992376
2-azido-N-[(4S,5S)-6-ethyl-4,5-dimethyl-2-[phenyl-[4-(propan-2-ylideneamino)phenyl]methoxy]oxan-3-yl]acetamide
CID 159737529
[4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate
CID 70974433
[(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate
CID 118000434
[(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate
CID 130375689
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
[(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 123363740
[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 129122125
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
CID 98286307

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate?
The IUPAC name of [(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate (CID 158478756) is [(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate.
What is the SMILES notation for [(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate?
The canonical SMILES for [(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate is CC(=O)OCC1OC(OC(C)=O)C(NC(=O)CN=[N+]=[N-])[C@@H](C)[C@@H]1C.CC(=O)OCC1OC(OC(C)=O)C(NC(=O)CN=[N+]=[N-])[C@@H](C)[C@H]1C.CCC1OC(OC(C)=O)C(NC(=O)CN=[N+]=[N-])[C@@H](C)[C@@H]1C.
What is the InChIKey of [(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate?
The InChIKey is HHGNCQIVRUFKQP-MRVLPZQCSA-N. The full InChI is InChI=1S/2C14H22N4O6.C13H22N4O4/c2*1-7-8(2)13(17-12(21)5-16-18-15)14(23-10(4)20)24-11(7)6-22-9(3)19;1-5-10-7(2)8(3)12(13(21-10)20-9(4)18)16-11(19)6-15-17-14/h2*7-8,11,13-14H,5-6H2,1-4H3,(H,17,21);7-8,10,12-13H,5-6H2,1-4H3,(H,16,19)/t7-,8+,11?,13?,14?;7-,8-,11?,13?,14?;7-,8-,10?,12?,13?/m100/s1.
What are the key properties of [(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate?
[(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate has a molecular weight of 983.05 g/mol, XLogP of 3.56, 17 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate is sourced from PubChem (CID 158478756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).