[(2S,3R,4S,5R,6R)-5-acetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carbonyl]amino]phenyl]carbamoyl]oxan-3-yl] acetate

C38H58N8O14Si2 — CID 11445909

IUPAC[(2S,3R,4S,5R,6R)-5-acetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carbonyl]amino]phenyl]carbamoyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)[C@@H](C(=O)Nc2ccc(NC(=O)[C@H]3O[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3OC(C)=O)cc2)O[C@H]1N=[N+]=[N-]
InChIInChI=1S/C38H58N8O14Si2/c1-19(47)53-25-27(59-61(11,12)37(5,6)7)31(55-21(3)49)35(43-45-39)57-29(25)33(51)41-23-15-17-24(18-16-23)42-34(52)30-26(54-20(2)48)28(60-62(13,14)38(8,9)10)32(56-22(4)50)36(58-30)44-46-40/h15-18,25-32,35-36H,1-14H3,(H,41,51)(H,42,52)/t25-,26-,27-,28-,29-,30-,31+,32+,35+,36+/m0/s1
InChIKeyWZNZZMNTQAUNJZ-LLGHXQTESA-N
MW907.10 g/mol
LogP6.14
Rot. Bonds14

About [(2S,3R,4S,5R,6R)-5-acetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carbonyl]amino]phenyl]carbamoyl]oxan-3-yl] acetate

[(2S,3R,4S,5R,6R)-5-acetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carbonyl]amino]phenyl]carbamoyl]oxan-3-yl] acetate (PubChem CID 11445909) has the molecular formula C38H58N8O14Si2 and a molecular weight of 907.10 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-5-acetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carbonyl]amino]phenyl]carbamoyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-5-acetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carbonyl]amino]phenyl]carbamoyl]oxan-3-yl] acetate
PubChem CID11445909
Molecular FormulaC38H58N8O14Si2
Molecular Weight907.10 g/mol
Exact Mass906.36
IUPAC Name[(2S,3R,4S,5R,6R)-5-acetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carbonyl]amino]phenyl]carbamoyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)[C@@H](C(=O)Nc2ccc(NC(=O)[C@H]3O[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3OC(C)=O)cc2)O[C@H]1N=[N+]=[N-]
InChIInChI=1S/C38H58N8O14Si2/c1-19(47)53-25-27(59-61(11,12)37(5,6)7)31(55-21(3)49)35(43-45-39)57-29(25)33(51)41-23-15-17-24(18-16-23)42-34(52)30-26(54-20(2)48)28(60-62(13,14)38(8,9)10)32(56-22(4)50)36(58-30)44-46-40/h15-18,25-32,35-36H,1-14H3,(H,41,51)(H,42,52)/t25-,26-,27-,28-,29-,30-,31+,32+,35+,36+/m0/s1
InChIKeyWZNZZMNTQAUNJZ-LLGHXQTESA-N
XLogP6.14
TPSA297.84 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.10
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5R,6R)-5-acetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carbonyl]amino]phenyl]carbamoyl]oxan-3-yl] acetate with MolForge

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Related Compounds

[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate
CID 133118759
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
[(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 14081765
(2-azido-4,5,6-trimethyloxan-3-yl) acetate
CID 121403642
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-azidooxolan-2-yl]methyl acetate
CID 121222491
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 2725013
[(3S,6R)-3,4,5-triacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 59475537
[(3R,4S,6R)-3,5-diacetyloxy-2-[[(6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl]-6-azidooxan-4-yl] acetate
CID 58654887
[(3R,4S)-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]-3-[[(3S,4S,6R)-3,4,5-triacetyloxy-6-azidooxane-2-carbonyl]amino]oxan-4-yl] acetate
CID 91203071
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate
CID 11702173
[(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate
CID 25258188
(2R,4S,5S,6R)-4-azido-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-one
CID 11360512

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-5-acetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carbonyl]amino]phenyl]carbamoyl]oxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-5-acetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carbonyl]amino]phenyl]carbamoyl]oxan-3-yl] acetate (CID 11445909) is [(2S,3R,4S,5R,6R)-5-acetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carbonyl]amino]phenyl]carbamoyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-5-acetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carbonyl]amino]phenyl]carbamoyl]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-5-acetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carbonyl]amino]phenyl]carbamoyl]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)[C@@H](C(=O)Nc2ccc(NC(=O)[C@H]3O[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3OC(C)=O)cc2)O[C@H]1N=[N+]=[N-].
What is the InChIKey of [(2S,3R,4S,5R,6R)-5-acetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carbonyl]amino]phenyl]carbamoyl]oxan-3-yl] acetate?
The InChIKey is WZNZZMNTQAUNJZ-LLGHXQTESA-N. The full InChI is InChI=1S/C38H58N8O14Si2/c1-19(47)53-25-27(59-61(11,12)37(5,6)7)31(55-21(3)49)35(43-45-39)57-29(25)33(51)41-23-15-17-24(18-16-23)42-34(52)30-26(54-20(2)48)28(60-62(13,14)38(8,9)10)32(56-22(4)50)36(58-30)44-46-40/h15-18,25-32,35-36H,1-14H3,(H,41,51)(H,42,52)/t25-,26-,27-,28-,29-,30-,31+,32+,35+,36+/m0/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-5-acetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carbonyl]amino]phenyl]carbamoyl]oxan-3-yl] acetate?
[(2S,3R,4S,5R,6R)-5-acetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carbonyl]amino]phenyl]carbamoyl]oxan-3-yl] acetate has a molecular weight of 907.10 g/mol, XLogP of 6.14, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-5-acetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carbonyl]amino]phenyl]carbamoyl]oxan-3-yl] acetate is sourced from PubChem (CID 11445909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).