(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-sulfooxyoxane-2-carboxylic acid

C43H50N2O19S2 — CID 57333626

About (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-sulfooxyoxane-2-carboxylic acid

(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 57333626) has the molecular formula C43H50N2O19S2 and a molecular weight of 963.00 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 57333626
• Molecular Formula: C43H50N2O19S2
• Molecular Weight: 963.00 g/mol
• Exact Mass: 962.24
• IUPAC Name: (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-sulfooxyoxane-2-carboxylic acid
• SMILES: N[C@H]1[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OS(=O)(=O)O)[C@H](OCCNC(=O)OCc3ccccc3)O[C@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C43H50N2O19S2/c44-33-35(57-24-29-15-7-2-8-16-29)34(56-23-28-13-5-1-6-14-28)32(27-60-65(49,50)51)61-41(33)62-37-36(58-25-30-17-9-3-10-18-30)39(64-66(52,53)54)42(63-38(37)40(46)47)55-22-21-45-43(48)59-26-31-19-11-4-12-20-31/h1-20,32-39,41-42H,21-27,44H2,(H,45,48)(H,46,47)(H,49,50,51)(H,52,53,54)/t32-,33-,34-,35-,36+,37+,38-,39-,41-,42-/m1/s1
• InChIKey: KJUOUOBTKYRNQR-QYABXRLVSA-N
• XLogP: 2.94
• TPSA: 293.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.00
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-sulfooxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-sulfooxyoxane-2-carboxylic acid (CID 57333626) is (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-sulfooxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-sulfooxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-sulfooxyoxane-2-carboxylic acid is N[C@H]1[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OS(=O)(=O)O)[C@H](OCCNC(=O)OCc3ccccc3)O[C@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-sulfooxyoxane-2-carboxylic acid?

The InChIKey is KJUOUOBTKYRNQR-QYABXRLVSA-N. The full InChI is InChI=1S/C43H50N2O19S2/c44-33-35(57-24-29-15-7-2-8-16-29)34(56-23-28-13-5-1-6-14-28)32(27-60-65(49,50)51)61-41(33)62-37-36(58-25-30-17-9-3-10-18-30)39(64-66(52,53)54)42(63-38(37)40(46)47)55-22-21-45-43(48)59-26-31-19-11-4-12-20-31/h1-20,32-39,41-42H,21-27,44H2,(H,45,48)(H,46,47)(H,49,50,51)(H,52,53,54)/t32-,33-,34-,35-,36+,37+,38-,39-,41-,42-/m1/s1.

What are the key properties of (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-sulfooxyoxane-2-carboxylic acid?

(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 963.00 g/mol, XLogP of 2.94, 23 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 57333626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).