[(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate

C42H63N3O17 — CID 158112559

About [(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate (PubChem CID 158112559) has the molecular formula C42H63N3O17 and a molecular weight of 881.97 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate
• PubChem CID: 158112559
• Molecular Formula: C42H63N3O17
• Molecular Weight: 881.97 g/mol
• Exact Mass: 881.42
• IUPAC Name: [(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](C)[C@@H]1OC(C)=O.CC(=O)N[C@H]1[C@H](OCCCCCCNC(=O)OCc2ccccc2)O[C@H](COC(C)=O)[C@H](C)[C@@H]1OC(C)=O
• InChI: InChI=1S/C27H40N2O9.C15H23NO8/c1-18-23(17-35-20(3)31)38-26(24(29-19(2)30)25(18)37-21(4)32)34-15-11-6-5-10-14-28-27(33)36-16-22-12-8-7-9-13-22;1-7-12(6-21-9(3)18)24-15(23-11(5)20)13(16-8(2)17)14(7)22-10(4)19/h7-9,12-13,18,23-26H,5-6,10-11,14-17H2,1-4H3,(H,28,33)(H,29,30);7,12-15H,6H2,1-5H3,(H,16,17)/t18-,23+,24+,25-,26+;7-,12+,13+,14-,15+/m00/s1
• InChIKey: FQPOXNZXKYNVRL-CZDSCYNMSA-N
• XLogP: 2.76
• TPSA: 255.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.97
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate (CID 158112559) is [(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](C)[C@@H]1OC(C)=O.CC(=O)N[C@H]1[C@H](OCCCCCCNC(=O)OCc2ccccc2)O[C@H](COC(C)=O)[C@H](C)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate?

The InChIKey is FQPOXNZXKYNVRL-CZDSCYNMSA-N. The full InChI is InChI=1S/C27H40N2O9.C15H23NO8/c1-18-23(17-35-20(3)31)38-26(24(29-19(2)30)25(18)37-21(4)32)34-15-11-6-5-10-14-28-27(33)36-16-22-12-8-7-9-13-22;1-7-12(6-21-9(3)18)24-15(23-11(5)20)13(16-8(2)17)14(7)22-10(4)19/h7-9,12-13,18,23-26H,5-6,10-11,14-17H2,1-4H3,(H,28,33)(H,29,30);7,12-15H,6H2,1-5H3,(H,16,17)/t18-,23+,24+,25-,26+;7-,12+,13+,14-,15+/m00/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate?

[(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate has a molecular weight of 881.97 g/mol, XLogP of 2.76, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 158112559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).