benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate

C70H84FN11O22 — CID 88576437

IUPACbenzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate
SMILESCCCCO[C@H](C(=O)N[C@@H]1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2O[C@H](CN=[N+]=[N-])C[C@@H](O)[C@H]2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H]4CN(C(=O)OCc5ccccc5)C(c5ccccc5)O[C@H]4[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H]1O)[C@H](F)CN=[N+]=[N-]
InChIInChI=1S/C70H84FN11O22/c1-2-3-29-93-57(46(71)33-75-81-73)62(88)76-47-31-48(77-67(89)94-36-40-19-9-4-10-20-40)58(102-64-52(49(84)30-45(98-64)32-74-80-72)78-68(90)95-37-41-21-11-5-12-22-41)61(54(47)85)104-66-56(87)60(51(35-83)100-66)103-65-53(79-69(91)96-38-42-23-13-6-14-24-42)55(86)59-50(99-65)34-82(63(101-59)44-27-17-8-18-28-44)70(92)97-39-43-25-15-7-16-26-43/h4-28,45-61,63-66,83-87H,2-3,29-39H2,1H3,(H,76,88)(H,77,89)(H,78,90)(H,79,91)/t45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56+,57-,58+,59+,60+,61+,63?,64+,65+,66-/m0/s1
InChIKeyOOYXJBWIAXQOMV-FQESZHFZSA-N
MW1450.49 g/mol
LogP5.80
Rot. Bonds30

About benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate

benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate (PubChem CID 88576437) has the molecular formula C70H84FN11O22 and a molecular weight of 1450.49 g/mol. Its IUPAC name is benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate
PubChem CID88576437
Molecular FormulaC70H84FN11O22
Molecular Weight1450.49 g/mol
Exact Mass1449.58
IUPAC Namebenzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate
SMILESCCCCO[C@H](C(=O)N[C@@H]1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2O[C@H](CN=[N+]=[N-])C[C@@H](O)[C@H]2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H]4CN(C(=O)OCc5ccccc5)C(c5ccccc5)O[C@H]4[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H]1O)[C@H](F)CN=[N+]=[N-]
InChIInChI=1S/C70H84FN11O22/c1-2-3-29-93-57(46(71)33-75-81-73)62(88)76-47-31-48(77-67(89)94-36-40-19-9-4-10-20-40)58(102-64-52(49(84)30-45(98-64)32-74-80-72)78-68(90)95-37-41-21-11-5-12-22-41)61(54(47)85)104-66-56(87)60(51(35-83)100-66)103-65-53(79-69(91)96-38-42-23-13-6-14-24-42)55(86)59-50(99-65)34-82(63(101-59)44-27-17-8-18-28-44)70(92)97-39-43-25-15-7-16-26-43/h4-28,45-61,63-66,83-87H,2-3,29-39H2,1H3,(H,76,88)(H,77,89)(H,78,90)(H,79,91)/t45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56+,57-,58+,59+,60+,61+,63?,64+,65+,66-/m0/s1
InChIKeyOOYXJBWIAXQOMV-FQESZHFZSA-N
XLogP5.80
TPSA446.14 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001450.49
LogP ≤ 55.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-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,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate (CID 88576437) is benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-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,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-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,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate is CCCCO[C@H](C(=O)N[C@@H]1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2O[C@H](CN=[N+]=[N-])C[C@@H](O)[C@H]2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H]4CN(C(=O)OCc5ccccc5)C(c5ccccc5)O[C@H]4[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H]1O)[C@H](F)CN=[N+]=[N-].
What is the InChIKey of benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate?
The InChIKey is OOYXJBWIAXQOMV-FQESZHFZSA-N. The full InChI is InChI=1S/C70H84FN11O22/c1-2-3-29-93-57(46(71)33-75-81-73)62(88)76-47-31-48(77-67(89)94-36-40-19-9-4-10-20-40)58(102-64-52(49(84)30-45(98-64)32-74-80-72)78-68(90)95-37-41-21-11-5-12-22-41)61(54(47)85)104-66-56(87)60(51(35-83)100-66)103-65-53(79-69(91)96-38-42-23-13-6-14-24-42)55(86)59-50(99-65)34-82(63(101-59)44-27-17-8-18-28-44)70(92)97-39-43-25-15-7-16-26-43/h4-28,45-61,63-66,83-87H,2-3,29-39H2,1H3,(H,76,88)(H,77,89)(H,78,90)(H,79,91)/t45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56+,57-,58+,59+,60+,61+,63?,64+,65+,66-/m0/s1.
What are the key properties of benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate?
benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate has a molecular weight of 1450.49 g/mol, XLogP of 5.80, 30 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate is sourced from PubChem (CID 88576437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).