[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-2-yl]methyl acetate

C50H53N3O20 — CID 168986468

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 168986468) has the molecular formula C50H53N3O20 and a molecular weight of 1015.97 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 168986468
• Molecular Formula: C50H53N3O20
• Molecular Weight: 1015.97 g/mol
• Exact Mass: 1015.32
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)NCCOCCOCCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C50H53N3O20/c1-29(54)65-28-43-44(68-30(2)55)45(69-31(3)56)46(70-32(4)57)48(73-43)72-42-18-13-33(26-67-50(60)71-35-16-14-34(15-17-35)53(61)62)25-40(42)47(58)51-19-21-63-23-24-64-22-20-52-49(59)66-27-41-38-11-7-5-9-36(38)37-10-6-8-12-39(37)41/h5-18,25,41,43-46,48H,19-24,26-28H2,1-4H3,(H,51,58)(H,52,59)/t43-,44-,45+,46-,48-/m1/s1
• InChIKey: VBPTWMMEZYPGRY-XAJUUSSDSA-N
• XLogP: 5.07
• TPSA: 288.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.97
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-2-yl]methyl acetate (CID 168986468) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)NCCOCCOCCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-2-yl]methyl acetate?

The InChIKey is VBPTWMMEZYPGRY-XAJUUSSDSA-N. The full InChI is InChI=1S/C50H53N3O20/c1-29(54)65-28-43-44(68-30(2)55)45(69-31(3)56)46(70-32(4)57)48(73-43)72-42-18-13-33(26-67-50(60)71-35-16-14-34(15-17-35)53(61)62)25-40(42)47(58)51-19-21-63-23-24-64-22-20-52-49(59)66-27-41-38-11-7-5-9-36(38)37-10-6-8-12-39(37)41/h5-18,25,41,43-46,48H,19-24,26-28H2,1-4H3,(H,51,58)(H,52,59)/t43-,44-,45+,46-,48-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 1015.97 g/mol, XLogP of 5.07, 23 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 168986468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).