(3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4-[(2R,5S)-6-ethyl-3-[(2S,4R,5S)-6-ethyl-3,4-dimethyl-5-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2-[[(2S,4S,5R)-4-[(2R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-2-yl]oxymethyl]-5-methyloxan-3-ol

C95H157N3O21 — CID 160969851

IUPAC(3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4-[(2R,5S)-6-ethyl-3-[(2S,4R,5S)-6-ethyl-3,4-dimethyl-5-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2-[[(2S,4S,5R)-4-[(2R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-2-yl]oxymethyl]-5-methyloxan-3-ol
SMILESCCC1O[C@H](O[C@@H]2C(OCc3ccccc3)[C@@H](OCC3O[C@@H](O[C@@H]4C(CC)O[C@@H](O[C@@H]5C(CC)O[C@@H](OCCN=[N+]=[N-])C(C)C5C)C(C)[C@H]4C)C(C)[C@@H](O[C@H]4OC(CC)[C@@H](C)C(C)C4O[C@@H]4OC(CC)[C@@H](O[C@@H]5OC(COCc6ccccc6)[C@H](C)[C@H](C)C5C)[C@H](C)C4C)[C@@H]3O)OC(CO[C@H]3OC(CC)[C@@H](C)[C@H](C)C3C)[C@H]2C)C(C)C(C)[C@@H]1C
InChIInChI=1S/C95H157N3O21/c1-26-70-52(10)49(7)60(18)88(105-70)103-47-77-66(24)84(118-89-61(19)50(8)53(11)71(27-2)106-89)86(102-45-69-40-36-33-37-41-69)94(112-77)104-48-78-79(99)83(67(25)93(113-78)116-82-58(16)64(22)91(109-75(82)31-6)115-80-57(15)63(21)87(108-73(80)29-4)101-43-42-97-98-96)117-95-85(56(14)55(13)72(28-3)107-95)119-92-65(23)59(17)81(74(30-5)110-92)114-90-62(20)51(9)54(12)76(111-90)46-100-44-68-38-34-32-35-39-68/h32-41,49-67,70-95,99H,26-31,42-48H2,1-25H3/t49-,50?,51-,52-,53-,54+,55-,56?,57?,58+,59+,60?,61?,62?,63?,64?,65?,66+,67?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79+,80-,81-,82-,83+,84-,85?,86?,87+,88-,89+,90-,91-,92-,93-,94-,95+/m0/s1
InChIKeySYCMCCYXOAFEPF-DMUBYDLSSA-N
MW1677.30 g/mol
LogP17.89
Rot. Bonds35

About (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4-[(2R,5S)-6-ethyl-3-[(2S,4R,5S)-6-ethyl-3,4-dimethyl-5-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2-[[(2S,4S,5R)-4-[(2R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-2-yl]oxymethyl]-5-methyloxan-3-ol

(3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4-[(2R,5S)-6-ethyl-3-[(2S,4R,5S)-6-ethyl-3,4-dimethyl-5-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2-[[(2S,4S,5R)-4-[(2R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-2-yl]oxymethyl]-5-methyloxan-3-ol (PubChem CID 160969851) has the molecular formula C95H157N3O21 and a molecular weight of 1677.30 g/mol. Its IUPAC name is (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4-[(2R,5S)-6-ethyl-3-[(2S,4R,5S)-6-ethyl-3,4-dimethyl-5-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2-[[(2S,4S,5R)-4-[(2R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-2-yl]oxymethyl]-5-methyloxan-3-ol.

Molecular Properties

Compound Name(3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4-[(2R,5S)-6-ethyl-3-[(2S,4R,5S)-6-ethyl-3,4-dimethyl-5-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2-[[(2S,4S,5R)-4-[(2R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-2-yl]oxymethyl]-5-methyloxan-3-ol
PubChem CID160969851
Molecular FormulaC95H157N3O21
Molecular Weight1677.30 g/mol
Exact Mass1676.13
IUPAC Name(3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4-[(2R,5S)-6-ethyl-3-[(2S,4R,5S)-6-ethyl-3,4-dimethyl-5-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2-[[(2S,4S,5R)-4-[(2R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-2-yl]oxymethyl]-5-methyloxan-3-ol
SMILESCCC1O[C@H](O[C@@H]2C(OCc3ccccc3)[C@@H](OCC3O[C@@H](O[C@@H]4C(CC)O[C@@H](O[C@@H]5C(CC)O[C@@H](OCCN=[N+]=[N-])C(C)C5C)C(C)[C@H]4C)C(C)[C@@H](O[C@H]4OC(CC)[C@@H](C)C(C)C4O[C@@H]4OC(CC)[C@@H](O[C@@H]5OC(COCc6ccccc6)[C@H](C)[C@H](C)C5C)[C@H](C)C4C)[C@@H]3O)OC(CO[C@H]3OC(CC)[C@@H](C)[C@H](C)C3C)[C@H]2C)C(C)C(C)[C@@H]1C
InChIInChI=1S/C95H157N3O21/c1-26-70-52(10)49(7)60(18)88(105-70)103-47-77-66(24)84(118-89-61(19)50(8)53(11)71(27-2)106-89)86(102-45-69-40-36-33-37-41-69)94(112-77)104-48-78-79(99)83(67(25)93(113-78)116-82-58(16)64(22)91(109-75(82)31-6)115-80-57(15)63(21)87(108-73(80)29-4)101-43-42-97-98-96)117-95-85(56(14)55(13)72(28-3)107-95)119-92-65(23)59(17)81(74(30-5)110-92)114-90-62(20)51(9)54(12)76(111-90)46-100-44-68-38-34-32-35-39-68/h32-41,49-67,70-95,99H,26-31,42-48H2,1-25H3/t49-,50?,51-,52-,53-,54+,55-,56?,57?,58+,59+,60?,61?,62?,63?,64?,65?,66+,67?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79+,80-,81-,82-,83+,84-,85?,86?,87+,88-,89+,90-,91-,92-,93-,94-,95+/m0/s1
InChIKeySYCMCCYXOAFEPF-DMUBYDLSSA-N
XLogP17.89
TPSA253.59 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds35
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001677.30
LogP ≤ 517.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4-[(2R,5S)-6-ethyl-3-[(2S,4R,5S)-6-ethyl-3,4-dimethyl-5-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2-[[(2S,4S,5R)-4-[(2R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-2-yl]oxymethyl]-5-methyloxan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

[(2S,4R,5R)-2-[(3R,4S,6S)-2-[[(2S,4S,5S)-3-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxymethyl]-6-[(3S,4R,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-methyl-5-phenylmethoxyoxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4R,5R)-2-[(2S,4S,5R)-2-[(3S,4R,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4R,5R)-2-[(2R,4S,5R)-2-[(3S,4R,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxymethyl]-5-hydroxy-3-phenylmethoxyoxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 159097447
[(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 118546671
[(2S,4R,5R)-2-[(3R,4S,6S)-2-[[(2S,4S,5S)-3-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxymethyl]-6-[(3S,4R,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-methyl-5-phenylmethoxyoxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 118551276
(3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 130289568
[(2S,4S,5S)-2-(2-azidoethoxy)-6-[[(2R,4R,5S)-5-hydroxy-3-methyl-6-(phenylmethoxymethyl)-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]oxan-4-yl] (3R)-3-methylpentanoate
CID 140589432
[(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 175255081
[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 161031138
[(2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3R,4S,6R)-4-[(2R,5S,6S)-3-[(2R,5S,6S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,6-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 149022100
[(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol
CID 174346704
(2R,3S,4S,5R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 174503596
[(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58030360
2-[3-[5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-ethyloxan-4-yl]oxy-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)-4-[3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 89308561

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4-[(2R,5S)-6-ethyl-3-[(2S,4R,5S)-6-ethyl-3,4-dimethyl-5-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2-[[(2S,4S,5R)-4-[(2R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-2-yl]oxymethyl]-5-methyloxan-3-ol?
The IUPAC name of (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4-[(2R,5S)-6-ethyl-3-[(2S,4R,5S)-6-ethyl-3,4-dimethyl-5-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2-[[(2S,4S,5R)-4-[(2R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-2-yl]oxymethyl]-5-methyloxan-3-ol (CID 160969851) is (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4-[(2R,5S)-6-ethyl-3-[(2S,4R,5S)-6-ethyl-3,4-dimethyl-5-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2-[[(2S,4S,5R)-4-[(2R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-2-yl]oxymethyl]-5-methyloxan-3-ol.
What is the SMILES notation for (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4-[(2R,5S)-6-ethyl-3-[(2S,4R,5S)-6-ethyl-3,4-dimethyl-5-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2-[[(2S,4S,5R)-4-[(2R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-2-yl]oxymethyl]-5-methyloxan-3-ol?
The canonical SMILES for (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4-[(2R,5S)-6-ethyl-3-[(2S,4R,5S)-6-ethyl-3,4-dimethyl-5-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2-[[(2S,4S,5R)-4-[(2R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-2-yl]oxymethyl]-5-methyloxan-3-ol is CCC1O[C@H](O[C@@H]2C(OCc3ccccc3)[C@@H](OCC3O[C@@H](O[C@@H]4C(CC)O[C@@H](O[C@@H]5C(CC)O[C@@H](OCCN=[N+]=[N-])C(C)C5C)C(C)[C@H]4C)C(C)[C@@H](O[C@H]4OC(CC)[C@@H](C)C(C)C4O[C@@H]4OC(CC)[C@@H](O[C@@H]5OC(COCc6ccccc6)[C@H](C)[C@H](C)C5C)[C@H](C)C4C)[C@@H]3O)OC(CO[C@H]3OC(CC)[C@@H](C)[C@H](C)C3C)[C@H]2C)C(C)C(C)[C@@H]1C.
What is the InChIKey of (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4-[(2R,5S)-6-ethyl-3-[(2S,4R,5S)-6-ethyl-3,4-dimethyl-5-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2-[[(2S,4S,5R)-4-[(2R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-2-yl]oxymethyl]-5-methyloxan-3-ol?
The InChIKey is SYCMCCYXOAFEPF-DMUBYDLSSA-N. The full InChI is InChI=1S/C95H157N3O21/c1-26-70-52(10)49(7)60(18)88(105-70)103-47-77-66(24)84(118-89-61(19)50(8)53(11)71(27-2)106-89)86(102-45-69-40-36-33-37-41-69)94(112-77)104-48-78-79(99)83(67(25)93(113-78)116-82-58(16)64(22)91(109-75(82)31-6)115-80-57(15)63(21)87(108-73(80)29-4)101-43-42-97-98-96)117-95-85(56(14)55(13)72(28-3)107-95)119-92-65(23)59(17)81(74(30-5)110-92)114-90-62(20)51(9)54(12)76(111-90)46-100-44-68-38-34-32-35-39-68/h32-41,49-67,70-95,99H,26-31,42-48H2,1-25H3/t49-,50?,51-,52-,53-,54+,55-,56?,57?,58+,59+,60?,61?,62?,63?,64?,65?,66+,67?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79+,80-,81-,82-,83+,84-,85?,86?,87+,88-,89+,90-,91-,92-,93-,94-,95+/m0/s1.
What are the key properties of (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4-[(2R,5S)-6-ethyl-3-[(2S,4R,5S)-6-ethyl-3,4-dimethyl-5-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2-[[(2S,4S,5R)-4-[(2R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-2-yl]oxymethyl]-5-methyloxan-3-ol?
(3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4-[(2R,5S)-6-ethyl-3-[(2S,4R,5S)-6-ethyl-3,4-dimethyl-5-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2-[[(2S,4S,5R)-4-[(2R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-2-yl]oxymethyl]-5-methyloxan-3-ol has a molecular weight of 1677.30 g/mol, XLogP of 17.89, 35 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4-[(2R,5S)-6-ethyl-3-[(2S,4R,5S)-6-ethyl-3,4-dimethyl-5-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2-[[(2S,4S,5R)-4-[(2R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-2-yl]oxymethyl]-5-methyloxan-3-ol is sourced from PubChem (CID 160969851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).