[(2R,3R,4S,5S,6S)-6-hydroxy-2-(hydroxymethyl)-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-phenylcarbamate

C39H35N3O9 — CID 171125523

IUPAC[(2R,3R,4S,5S,6S)-6-hydroxy-2-(hydroxymethyl)-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)O[C@@H]1[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@@H](O)O[C@H](CO)[C@H]1OC(=O)Nc1ccccc1
InChIInChI=1S/C39H35N3O9/c43-24-32-33(49-37(45)40-27-18-8-3-9-19-27)34(50-38(46)41-30-22-12-10-20-28(30)25-14-4-1-5-15-25)35(36(44)48-32)51-39(47)42-31-23-13-11-21-29(31)26-16-6-2-7-17-26/h1-23,32-36,43-44H,24H2,(H,40,45)(H,41,46)(H,42,47)/t32-,33-,34+,35+,36+/m1/s1
InChIKeyXYWLLPBKJMBCSG-DKQOGILZSA-N
MW689.72 g/mol
LogP6.88
Rot. Bonds9

About [(2R,3R,4S,5S,6S)-6-hydroxy-2-(hydroxymethyl)-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-phenylcarbamate

[(2R,3R,4S,5S,6S)-6-hydroxy-2-(hydroxymethyl)-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-phenylcarbamate (PubChem CID 171125523) has the molecular formula C39H35N3O9 and a molecular weight of 689.72 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-6-hydroxy-2-(hydroxymethyl)-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-6-hydroxy-2-(hydroxymethyl)-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-phenylcarbamate
PubChem CID171125523
Molecular FormulaC39H35N3O9
Molecular Weight689.72 g/mol
Exact Mass689.24
IUPAC Name[(2R,3R,4S,5S,6S)-6-hydroxy-2-(hydroxymethyl)-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)O[C@@H]1[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@@H](O)O[C@H](CO)[C@H]1OC(=O)Nc1ccccc1
InChIInChI=1S/C39H35N3O9/c43-24-32-33(49-37(45)40-27-18-8-3-9-19-27)34(50-38(46)41-30-22-12-10-20-28(30)25-14-4-1-5-15-25)35(36(44)48-32)51-39(47)42-31-23-13-11-21-29(31)26-16-6-2-7-17-26/h1-23,32-36,43-44H,24H2,(H,40,45)(H,41,46)(H,42,47)/t32-,33-,34+,35+,36+/m1/s1
InChIKeyXYWLLPBKJMBCSG-DKQOGILZSA-N
XLogP6.88
TPSA164.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.72
LogP ≤ 56.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-6-hydroxy-2-(hydroxymethyl)-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-phenylcarbamate?
The IUPAC name of [(2R,3R,4S,5S,6S)-6-hydroxy-2-(hydroxymethyl)-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-phenylcarbamate (CID 171125523) is [(2R,3R,4S,5S,6S)-6-hydroxy-2-(hydroxymethyl)-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-phenylcarbamate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-6-hydroxy-2-(hydroxymethyl)-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-phenylcarbamate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-6-hydroxy-2-(hydroxymethyl)-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-phenylcarbamate is O=C(Nc1ccccc1-c1ccccc1)O[C@@H]1[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@@H](O)O[C@H](CO)[C@H]1OC(=O)Nc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-6-hydroxy-2-(hydroxymethyl)-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-phenylcarbamate?
The InChIKey is XYWLLPBKJMBCSG-DKQOGILZSA-N. The full InChI is InChI=1S/C39H35N3O9/c43-24-32-33(49-37(45)40-27-18-8-3-9-19-27)34(50-38(46)41-30-22-12-10-20-28(30)25-14-4-1-5-15-25)35(36(44)48-32)51-39(47)42-31-23-13-11-21-29(31)26-16-6-2-7-17-26/h1-23,32-36,43-44H,24H2,(H,40,45)(H,41,46)(H,42,47)/t32-,33-,34+,35+,36+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-6-hydroxy-2-(hydroxymethyl)-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-phenylcarbamate?
[(2R,3R,4S,5S,6S)-6-hydroxy-2-(hydroxymethyl)-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-phenylcarbamate has a molecular weight of 689.72 g/mol, XLogP of 6.88, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-6-hydroxy-2-(hydroxymethyl)-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-phenylcarbamate is sourced from PubChem (CID 171125523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).