[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(2-phenylphenyl)carbamoyloxy]-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-(2-phenylphenyl)carbamate

C41H36F3N3O9 — CID 23806660

IUPAC[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(2-phenylphenyl)carbamoyloxy]-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-(2-phenylphenyl)carbamate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@H]1OC(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C41H36F3N3O9/c1-52-37-36(56-40(51)47-32-19-11-9-17-30(32)26-14-6-3-7-15-26)35(55-39(50)46-31-18-10-8-16-29(31)25-12-4-2-5-13-25)34(33(24-48)53-37)54-38(49)45-28-22-20-27(21-23-28)41(42,43)44/h2-23,33-37,48H,24H2,1H3,(H,45,49)(H,46,50)(H,47,51)/t33-,34-,35+,36-,37+/m1/s1
InChIKeyVIOJGGPEFROBNM-MANRWTMFSA-N
MW771.75 g/mol
LogP8.55
Rot. Bonds10

About [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(2-phenylphenyl)carbamoyloxy]-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-(2-phenylphenyl)carbamate

[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(2-phenylphenyl)carbamoyloxy]-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 23806660) has the molecular formula C41H36F3N3O9 and a molecular weight of 771.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(2-phenylphenyl)carbamoyloxy]-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(2-phenylphenyl)carbamoyloxy]-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID23806660
Molecular FormulaC41H36F3N3O9
Molecular Weight771.75 g/mol
Exact Mass771.24
IUPAC Name[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(2-phenylphenyl)carbamoyloxy]-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-(2-phenylphenyl)carbamate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@H]1OC(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C41H36F3N3O9/c1-52-37-36(56-40(51)47-32-19-11-9-17-30(32)26-14-6-3-7-15-26)35(55-39(50)46-31-18-10-8-16-29(31)25-12-4-2-5-13-25)34(33(24-48)53-37)54-38(49)45-28-22-20-27(21-23-28)41(42,43)44/h2-23,33-37,48H,24H2,1H3,(H,45,49)(H,46,50)(H,47,51)/t33-,34-,35+,36-,37+/m1/s1
InChIKeyVIOJGGPEFROBNM-MANRWTMFSA-N
XLogP8.55
TPSA153.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.75
LogP ≤ 58.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(2-phenylphenyl)carbamoyloxy]-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-(2-phenylphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(2-phenylphenyl)carbamoyloxy]-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(2-phenylphenyl)carbamoyloxy]-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-(2-phenylphenyl)carbamate (CID 23806660) is [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(2-phenylphenyl)carbamoyloxy]-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(2-phenylphenyl)carbamoyloxy]-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(2-phenylphenyl)carbamoyloxy]-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-(2-phenylphenyl)carbamate is CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@H]1OC(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(2-phenylphenyl)carbamoyloxy]-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is VIOJGGPEFROBNM-MANRWTMFSA-N. The full InChI is InChI=1S/C41H36F3N3O9/c1-52-37-36(56-40(51)47-32-19-11-9-17-30(32)26-14-6-3-7-15-26)35(55-39(50)46-31-18-10-8-16-29(31)25-12-4-2-5-13-25)34(33(24-48)53-37)54-38(49)45-28-22-20-27(21-23-28)41(42,43)44/h2-23,33-37,48H,24H2,1H3,(H,45,49)(H,46,50)(H,47,51)/t33-,34-,35+,36-,37+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(2-phenylphenyl)carbamoyloxy]-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-(2-phenylphenyl)carbamate?
[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(2-phenylphenyl)carbamoyloxy]-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 771.75 g/mol, XLogP of 8.55, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(2-phenylphenyl)carbamoyloxy]-3-[[4-(trifluoromethyl)phenyl]carbamoyloxy]oxan-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 23806660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).