(3S,4R,6S)-5-amino-6-[(2S,4S,5S)-2,6-dimethyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol

C54H65NO13 — CID 89022074

About (3S,4R,6S)-5-amino-6-[(2S,4S,5S)-2,6-dimethyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol

(3S,4R,6S)-5-amino-6-[(2S,4S,5S)-2,6-dimethyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 89022074) has the molecular formula C54H65NO13 and a molecular weight of 936.11 g/mol. Its IUPAC name is (3S,4R,6S)-5-amino-6-[(2S,4S,5S)-2,6-dimethyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (3S,4R,6S)-5-amino-6-[(2S,4S,5S)-2,6-dimethyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 89022074
• Molecular Formula: C54H65NO13
• Molecular Weight: 936.11 g/mol
• Exact Mass: 935.45
• IUPAC Name: (3S,4R,6S)-5-amino-6-[(2S,4S,5S)-2,6-dimethyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
• SMILES: CC1O[C@@H](C)C(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2N)[C@@H](O[C@H]2O[C@@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C54H65NO13/c1-35-47(60-30-38-20-10-4-11-21-38)51(48(36(2)64-35)67-53-44(55)46(58)45(57)42(28-56)65-53)68-54-52(63-33-41-26-16-7-17-27-41)50(62-32-40-24-14-6-15-25-40)49(61-31-39-22-12-5-13-23-39)43(66-54)34-59-29-37-18-8-3-9-19-37/h3-27,35-36,42-54,56-58H,28-34,55H2,1-2H3/t35?,36-,42?,43-,44?,45+,46+,47-,48?,49+,50?,51-,52?,53-,54+/m0/s1
• InChIKey: DOUDBEKVSADQBK-GITRVSGQSA-N
• XLogP: 5.61
• TPSA: 179.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.11
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-5-amino-6-[(2S,4S,5S)-2,6-dimethyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol?

The IUPAC name of (3S,4R,6S)-5-amino-6-[(2S,4S,5S)-2,6-dimethyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol (CID 89022074) is (3S,4R,6S)-5-amino-6-[(2S,4S,5S)-2,6-dimethyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol.

What is the SMILES notation for (3S,4R,6S)-5-amino-6-[(2S,4S,5S)-2,6-dimethyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol?

The canonical SMILES for (3S,4R,6S)-5-amino-6-[(2S,4S,5S)-2,6-dimethyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol is CC1O[C@@H](C)C(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2N)[C@@H](O[C@H]2O[C@@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of (3S,4R,6S)-5-amino-6-[(2S,4S,5S)-2,6-dimethyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol?

The InChIKey is DOUDBEKVSADQBK-GITRVSGQSA-N. The full InChI is InChI=1S/C54H65NO13/c1-35-47(60-30-38-20-10-4-11-21-38)51(48(36(2)64-35)67-53-44(55)46(58)45(57)42(28-56)65-53)68-54-52(63-33-41-26-16-7-17-27-41)50(62-32-40-24-14-6-15-25-40)49(61-31-39-22-12-5-13-23-39)43(66-54)34-59-29-37-18-8-3-9-19-37/h3-27,35-36,42-54,56-58H,28-34,55H2,1-2H3/t35?,36-,42?,43-,44?,45+,46+,47-,48?,49+,50?,51-,52?,53-,54+/m0/s1.

What are the key properties of (3S,4R,6S)-5-amino-6-[(2S,4S,5S)-2,6-dimethyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol?

(3S,4R,6S)-5-amino-6-[(2S,4S,5S)-2,6-dimethyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 936.11 g/mol, XLogP of 5.61, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S)-5-amino-6-[(2S,4S,5S)-2,6-dimethyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 89022074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).