(2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol

C55H61NO11 — CID 171124149

IUPAC(2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol
SMILESCOc1ccc(CO[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](O)O[C@@H]2CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2N)cc1
InChIInChI=1S/C55H61NO11/c1-58-45-29-27-44(28-30-45)36-61-50-47(66-54(57)53(64-35-43-25-15-6-16-26-43)52(50)63-34-42-23-13-5-14-24-42)38-65-55-48(56)51(62-33-41-21-11-4-12-22-41)49(60-32-40-19-9-3-10-20-40)46(67-55)37-59-31-39-17-7-2-8-18-39/h2-30,46-55,57H,31-38,56H2,1H3/t46-,47-,48-,49-,50-,51-,52+,53-,54-,55-/m1/s1
InChIKeyHRJDELXXHGKCFL-XVCZPPQYSA-N
MW912.09 g/mol
LogP7.92
Rot. Bonds23

About (2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol

(2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol (PubChem CID 171124149) has the molecular formula C55H61NO11 and a molecular weight of 912.09 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol
PubChem CID171124149
Molecular FormulaC55H61NO11
Molecular Weight912.09 g/mol
Exact Mass911.42
IUPAC Name(2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol
SMILESCOc1ccc(CO[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](O)O[C@@H]2CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2N)cc1
InChIInChI=1S/C55H61NO11/c1-58-45-29-27-44(28-30-45)36-61-50-47(66-54(57)53(64-35-43-25-15-6-16-26-43)52(50)63-34-42-23-13-5-14-24-42)38-65-55-48(56)51(62-33-41-21-11-4-12-22-41)49(60-32-40-19-9-3-10-20-40)46(67-55)37-59-31-39-17-7-2-8-18-39/h2-30,46-55,57H,31-38,56H2,1H3/t46-,47-,48-,49-,50-,51-,52+,53-,54-,55-/m1/s1
InChIKeyHRJDELXXHGKCFL-XVCZPPQYSA-N
XLogP7.92
TPSA138.55 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.09
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol with MolForge

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Related Compounds

(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-2-ol
CID 54589858
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[(4-methoxyphenyl)methoxymethyl]-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 171126488
(2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol
CID 171126595
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-3-[(2S,3S,4R,5R)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolane
CID 46895701
(2S,3R,4S,5R,6R)-4-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 70185855
(2S,3S,4S,5R)-2-[[(2R,3S,4S,5S)-4-hydroxy-3-[(2R,3S,4S,5R)-3-hydroxy-5-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxyoxolan-2-yl]methoxy]-5-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxolan-3-ol
CID 102415998

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol (CID 171124149) is (2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol is COc1ccc(CO[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](O)O[C@@H]2CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2N)cc1.
What is the InChIKey of (2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol?
The InChIKey is HRJDELXXHGKCFL-XVCZPPQYSA-N. The full InChI is InChI=1S/C55H61NO11/c1-58-45-29-27-44(28-30-45)36-61-50-47(66-54(57)53(64-35-43-25-15-6-16-26-43)52(50)63-34-42-23-13-5-14-24-42)38-65-55-48(56)51(62-33-41-21-11-4-12-22-41)49(60-32-40-19-9-3-10-20-40)46(67-55)37-59-31-39-17-7-2-8-18-39/h2-30,46-55,57H,31-38,56H2,1H3/t46-,47-,48-,49-,50-,51-,52+,53-,54-,55-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol?
(2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol has a molecular weight of 912.09 g/mol, XLogP of 7.92, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol is sourced from PubChem (CID 171124149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).