(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxymethyl]-5-acetyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

C63H79N3O32 — CID 170901503

About (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxymethyl]-5-acetyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxymethyl]-5-acetyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (PubChem CID 170901503) has the molecular formula C63H79N3O32 and a molecular weight of 1390.31 g/mol. Its IUPAC name is (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxymethyl]-5-acetyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxymethyl]-5-acetyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
• PubChem CID: 170901503
• Molecular Formula: C63H79N3O32
• Molecular Weight: 1390.31 g/mol
• Exact Mass: 1389.46
• IUPAC Name: (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxymethyl]-5-acetyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
• SMILES: COC(=O)[C@]1(OC[C@H]2O[C@H](O[C@H](C)[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)C(NC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C63H79N3O32/c1-27(48(58(78)79)66-62(81)85-23-43-41-20-16-14-18-39(41)40-19-15-17-21-42(40)43)87-59-50(65-29(3)68)54(97-60-57(94-38(12)77)56(93-37(11)76)53(92-36(10)75)46(96-60)25-84-31(5)70)51(90-34(8)73)47(95-59)26-86-63(61(80)82-13)22-44(88-32(6)71)49(64-28(2)67)55(98-63)52(91-35(9)74)45(89-33(7)72)24-83-30(4)69/h14-21,27,43-57,59-60H,22-26H2,1-13H3,(H,64,67)(H,65,68)(H,66,81)(H,78,79)/t27-,44+,45-,46-,47-,48+,49-,50?,51+,52-,53+,54-,55-,56+,57-,59+,60+,63+/m1/s1
• InChIKey: OJJXPYQYRODXSV-MZODFNFKSA-N
• XLogP: 0.55
• TPSA: 452.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1390.31
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxymethyl]-5-acetyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?

The IUPAC name of (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxymethyl]-5-acetyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (CID 170901503) is (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxymethyl]-5-acetyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

What is the SMILES notation for (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxymethyl]-5-acetyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?

The canonical SMILES for (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxymethyl]-5-acetyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is COC(=O)[C@]1(OC[C@H]2O[C@H](O[C@H](C)[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)C(NC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxymethyl]-5-acetyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?

The InChIKey is OJJXPYQYRODXSV-MZODFNFKSA-N. The full InChI is InChI=1S/C63H79N3O32/c1-27(48(58(78)79)66-62(81)85-23-43-41-20-16-14-18-39(41)40-19-15-17-21-42(40)43)87-59-50(65-29(3)68)54(97-60-57(94-38(12)77)56(93-37(11)76)53(92-36(10)75)46(96-60)25-84-31(5)70)51(90-34(8)73)47(95-59)26-86-63(61(80)82-13)22-44(88-32(6)71)49(64-28(2)67)55(98-63)52(91-35(9)74)45(89-33(7)72)24-83-30(4)69/h14-21,27,43-57,59-60H,22-26H2,1-13H3,(H,64,67)(H,65,68)(H,66,81)(H,78,79)/t27-,44+,45-,46-,47-,48+,49-,50?,51+,52-,53+,54-,55-,56+,57-,59+,60+,63+/m1/s1.

What are the key properties of (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxymethyl]-5-acetyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?

(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxymethyl]-5-acetyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 1390.31 g/mol, XLogP of 0.55, 28 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxymethyl]-5-acetyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 170901503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).