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

C34H33N3O9 — CID 23863707

IUPAC[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1
InChIInChI=1S/C34H33N3O9/c1-42-31-30(46-33(40)36-24-17-9-4-10-18-24)29(45-32(39)35-23-15-7-3-8-16-23)28(27(21-38)43-31)44-34(41)37-26-20-12-11-19-25(26)22-13-5-2-6-14-22/h2-20,27-31,38H,21H2,1H3,(H,35,39)(H,36,40)(H,37,41)/t27-,28-,29+,30-,31+/m1/s1
InChIKeyINADHJKKGXCSHN-SAEUYMBFSA-N
MW627.65 g/mol
LogP5.87
Rot. Bonds9

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

[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate (PubChem CID 23863707) has the molecular formula C34H33N3O9 and a molecular weight of 627.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate
PubChem CID23863707
Molecular FormulaC34H33N3O9
Molecular Weight627.65 g/mol
Exact Mass627.22
IUPAC Name[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1
InChIInChI=1S/C34H33N3O9/c1-42-31-30(46-33(40)36-24-17-9-4-10-18-24)29(45-32(39)35-23-15-7-3-8-16-23)28(27(21-38)43-31)44-34(41)37-26-20-12-11-19-25(26)22-13-5-2-6-14-22/h2-20,27-31,38H,21H2,1H3,(H,35,39)(H,36,40)(H,37,41)/t27-,28-,29+,30-,31+/m1/s1
InChIKeyINADHJKKGXCSHN-SAEUYMBFSA-N
XLogP5.87
TPSA153.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.65
LogP ≤ 55.87
H-Bond Donors ≤ 54
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,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate?
The IUPAC name of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate (CID 23863707) is [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate is CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate?
The InChIKey is INADHJKKGXCSHN-SAEUYMBFSA-N. The full InChI is InChI=1S/C34H33N3O9/c1-42-31-30(46-33(40)36-24-17-9-4-10-18-24)29(45-32(39)35-23-15-7-3-8-16-23)28(27(21-38)43-31)44-34(41)37-26-20-12-11-19-25(26)22-13-5-2-6-14-22/h2-20,27-31,38H,21H2,1H3,(H,35,39)(H,36,40)(H,37,41)/t27-,28-,29+,30-,31+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate?
[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate has a molecular weight of 627.65 g/mol, XLogP of 5.87, 9 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-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate is sourced from PubChem (CID 23863707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).