[(2S)-1-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-5-methylcyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate

C62H80N4O21 — CID 89441005

About [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-5-methylcyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate

[(2S)-1-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-5-methylcyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate (PubChem CID 89441005) has the molecular formula C62H80N4O21 and a molecular weight of 1217.33 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-5-methylcyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-5-methylcyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate
• PubChem CID: 89441005
• Molecular Formula: C62H80N4O21
• Molecular Weight: 1217.33 g/mol
• Exact Mass: 1216.53
• IUPAC Name: [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-5-methylcyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate
• SMILES: CC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)[C@H](CCNC(=O)OCc4ccccc4)OC(=O)c4ccccc4)C[C@H](C)[C@H]3O[C@H]3O[C@H](CC)[C@@H](O)[C@H](O)[C@H]3NC(=O)OCc3ccccc3)O[C@@H]2CC)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C62H80N4O21/c1-5-40-47(68)49(70)44(65-61(76)79-32-36-22-14-9-15-23-36)57(82-40)85-52-34(4)30-39(64-55(73)43(81-56(74)38-26-18-11-19-27-38)28-29-63-60(75)78-31-35-20-12-8-13-21-35)46(67)54(52)87-59-51(72)53(42(7-3)84-59)86-58-45(50(71)48(69)41(6-2)83-58)66-62(77)80-33-37-24-16-10-17-25-37/h8-27,34,39-54,57-59,67-72H,5-7,28-33H2,1-4H3,(H,63,75)(H,64,73)(H,65,76)(H,66,77)/t34-,39+,40+,41-,42+,43-,44+,45+,46-,47+,48+,49+,50+,51+,52+,53+,54+,57+,58+,59-/m0/s1
• InChIKey: MYZQAUZEMHGPGX-HIGJQQIQSA-N
• XLogP: 3.37
• TPSA: 347.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.33
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-5-methylcyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate?

The IUPAC name of [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-5-methylcyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate (CID 89441005) is [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-5-methylcyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate.

What is the SMILES notation for [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-5-methylcyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate?

The canonical SMILES for [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-5-methylcyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate is CC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)[C@H](CCNC(=O)OCc4ccccc4)OC(=O)c4ccccc4)C[C@H](C)[C@H]3O[C@H]3O[C@H](CC)[C@@H](O)[C@H](O)[C@H]3NC(=O)OCc3ccccc3)O[C@@H]2CC)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-5-methylcyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate?

The InChIKey is MYZQAUZEMHGPGX-HIGJQQIQSA-N. The full InChI is InChI=1S/C62H80N4O21/c1-5-40-47(68)49(70)44(65-61(76)79-32-36-22-14-9-15-23-36)57(82-40)85-52-34(4)30-39(64-55(73)43(81-56(74)38-26-18-11-19-27-38)28-29-63-60(75)78-31-35-20-12-8-13-21-35)46(67)54(52)87-59-51(72)53(42(7-3)84-59)86-58-45(50(71)48(69)41(6-2)83-58)66-62(77)80-33-37-24-16-10-17-25-37/h8-27,34,39-54,57-59,67-72H,5-7,28-33H2,1-4H3,(H,63,75)(H,64,73)(H,65,76)(H,66,77)/t34-,39+,40+,41-,42+,43-,44+,45+,46-,47+,48+,49+,50+,51+,52+,53+,54+,57+,58+,59-/m0/s1.

What are the key properties of [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-5-methylcyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate?

[(2S)-1-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-5-methylcyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate has a molecular weight of 1217.33 g/mol, XLogP of 3.37, 24 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-5-methylcyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate is sourced from PubChem (CID 89441005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).