benzyl (4aS,6R,7R,8R,8aR)-8-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-5-amino-6-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxycyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-7-amino-2-phenyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate

C67H84N6O26S — CID 88576515

About benzyl (4aS,6R,7R,8R,8aR)-8-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-5-amino-6-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxycyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-7-amino-2-phenyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate

benzyl (4aS,6R,7R,8R,8aR)-8-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-5-amino-6-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxycyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-7-amino-2-phenyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate (PubChem CID 88576515) has the molecular formula C67H84N6O26S and a molecular weight of 1421.49 g/mol. Its IUPAC name is benzyl (4aS,6R,7R,8R,8aR)-8-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-5-amino-6-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxycyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-7-amino-2-phenyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4aS,6R,7R,8R,8aR)-8-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-5-amino-6-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxycyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-7-amino-2-phenyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate
• PubChem CID: 88576515
• Molecular Formula: C67H84N6O26S
• Molecular Weight: 1421.49 g/mol
• Exact Mass: 1420.52
• IUPAC Name: benzyl (4aS,6R,7R,8R,8aR)-8-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-5-amino-6-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxycyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-7-amino-2-phenyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](NC(=O)[C@H](CCNC(=O)OCc3ccccc3)OC(C)=O)C[C@H](N)[C@H]2O[C@H]2O[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H](O)C[C@H]2N)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H]2CN(C(=O)OCc3ccccc3)C(c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1N
• InChI: InChI=1S/C67H84N6O26S/c1-35-22-24-44(25-23-35)100(83,84)88-34-51-48(79)29-46(69)63(94-51)97-54-45(68)28-47(72-61(80)49(89-37(3)75)26-27-71-66(81)86-31-41-16-10-7-11-17-41)55(90-38(4)76)59(54)99-65-60(92-40(6)78)57(52(95-65)33-85-36(2)74)98-64-53(70)58(91-39(5)77)56-50(93-64)30-73(62(96-56)43-20-14-9-15-21-43)67(82)87-32-42-18-12-8-13-19-42/h7-25,45-60,62-65,79H,26-34,68-70H2,1-6H3,(H,71,81)(H,72,80)/t45-,46+,47+,48-,49-,50-,51+,52+,53+,54+,55-,56+,57+,58+,59-,60+,62?,63+,64+,65-/m0/s1
• InChIKey: QIGUUCHMTCBILJ-RNCTVFATSA-N
• XLogP: 1.99
• TPSA: 434.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.49
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,6R,7R,8R,8aR)-8-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-5-amino-6-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxycyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-7-amino-2-phenyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate?

The IUPAC name of benzyl (4aS,6R,7R,8R,8aR)-8-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-5-amino-6-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxycyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-7-amino-2-phenyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate (CID 88576515) is benzyl (4aS,6R,7R,8R,8aR)-8-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-5-amino-6-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxycyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-7-amino-2-phenyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate.

What is the SMILES notation for benzyl (4aS,6R,7R,8R,8aR)-8-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-5-amino-6-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxycyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-7-amino-2-phenyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate?

The canonical SMILES for benzyl (4aS,6R,7R,8R,8aR)-8-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-5-amino-6-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxycyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-7-amino-2-phenyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](NC(=O)[C@H](CCNC(=O)OCc3ccccc3)OC(C)=O)C[C@H](N)[C@H]2O[C@H]2O[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H](O)C[C@H]2N)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H]2CN(C(=O)OCc3ccccc3)C(c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1N.

What is the InChIKey of benzyl (4aS,6R,7R,8R,8aR)-8-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-5-amino-6-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxycyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-7-amino-2-phenyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate?

The InChIKey is QIGUUCHMTCBILJ-RNCTVFATSA-N. The full InChI is InChI=1S/C67H84N6O26S/c1-35-22-24-44(25-23-35)100(83,84)88-34-51-48(79)29-46(69)63(94-51)97-54-45(68)28-47(72-61(80)49(89-37(3)75)26-27-71-66(81)86-31-41-16-10-7-11-17-41)55(90-38(4)76)59(54)99-65-60(92-40(6)78)57(52(95-65)33-85-36(2)74)98-64-53(70)58(91-39(5)77)56-50(93-64)30-73(62(96-56)43-20-14-9-15-21-43)67(82)87-32-42-18-12-8-13-19-42/h7-25,45-60,62-65,79H,26-34,68-70H2,1-6H3,(H,71,81)(H,72,80)/t45-,46+,47+,48-,49-,50-,51+,52+,53+,54+,55-,56+,57+,58+,59-,60+,62?,63+,64+,65-/m0/s1.

What are the key properties of benzyl (4aS,6R,7R,8R,8aR)-8-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-5-amino-6-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxycyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-7-amino-2-phenyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate?

benzyl (4aS,6R,7R,8R,8aR)-8-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-5-amino-6-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxycyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-7-amino-2-phenyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate has a molecular weight of 1421.49 g/mol, XLogP of 1.99, 26 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4aS,6R,7R,8R,8aR)-8-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-5-amino-6-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxycyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-7-amino-2-phenyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate is sourced from PubChem (CID 88576515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).