[(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate

C34H39N3O13 — CID 124841664

About [(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate

[(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate (PubChem CID 124841664) has the molecular formula C34H39N3O13 and a molecular weight of 697.69 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate
• PubChem CID: 124841664
• Molecular Formula: C34H39N3O13
• Molecular Weight: 697.69 g/mol
• Exact Mass: 697.25
• IUPAC Name: [(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@@H](NC(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)/C(O)=C/O)O[C@@H](COC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C34H39N3O13/c1-17(39)35-30-31(48-19(3)41)28(16-46-18(2)40)50-33(32(30)49-20(4)42)37-29(44)13-26(27(43)14-38)36-34(45)47-15-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-12,14,25-26,28,30-33,38,43H,13,15-16H2,1-4H3,(H,35,39)(H,36,45)(H,37,44)/b27-14-/t26-,28-,30+,31+,32+,33-/m0/s1
• InChIKey: AWUHWCGAUJTMSZ-YAVSDLSYSA-N
• XLogP: 2.01
• TPSA: 225.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.69
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate (CID 124841664) is [(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@@H](NC(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)/C(O)=C/O)O[C@@H](COC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate?

The InChIKey is AWUHWCGAUJTMSZ-YAVSDLSYSA-N. The full InChI is InChI=1S/C34H39N3O13/c1-17(39)35-30-31(48-19(3)41)28(16-46-18(2)40)50-33(32(30)49-20(4)42)37-29(44)13-26(27(43)14-38)36-34(45)47-15-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-12,14,25-26,28,30-33,38,43H,13,15-16H2,1-4H3,(H,35,39)(H,36,45)(H,37,44)/b27-14-/t26-,28-,30+,31+,32+,33-/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate?

[(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate has a molecular weight of 697.69 g/mol, XLogP of 2.01, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124841664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).