benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5S,6R)-3-[(3R)-5-azido-4,4-difluoro-3-methyl-2-oxopentyl]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-(4-hydroxybutyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate

C57H75F2N5O18 — CID 158067203

IUPACbenzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5S,6R)-3-[(3R)-5-azido-4,4-difluoro-3-methyl-2-oxopentyl]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-(4-hydroxybutyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate
SMILESC[C@H](C(=O)C[C@@H]1C[C@H](C)[C@@H](O[C@H]2O[C@H](CCCCO)[C@@H](O)C[C@H]2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H]4CCC(c5ccccc5)O[C@H]4[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H]1O)C(F)(F)CN=[N+]=[N-]
InChIInChI=1S/C57H75F2N5O18/c1-31-24-36(25-38(67)32(2)57(58,59)30-61-64-60)45(69)51(48(31)80-52-37(26-39(68)41(77-52)20-12-13-23-65)62-55(72)74-28-33-14-6-3-7-15-33)82-54-47(71)50(43(27-66)79-54)81-53-44(63-56(73)75-29-34-16-8-4-9-17-34)46(70)49-42(78-53)22-21-40(76-49)35-18-10-5-11-19-35/h3-11,14-19,31-32,36-37,39-54,65-66,68-71H,12-13,20-30H2,1-2H3,(H,62,72)(H,63,73)/t31-,32+,36-,37+,39-,40?,41+,42-,43+,44+,45-,46+,47+,48+,49+,50+,51+,52+,53+,54-/m0/s1
InChIKeyOTIBYEQLSJJVTN-IXJAUEAHSA-N
MW1156.24 g/mol
LogP5.01
Rot. Bonds24

About benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5S,6R)-3-[(3R)-5-azido-4,4-difluoro-3-methyl-2-oxopentyl]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-(4-hydroxybutyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate

benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5S,6R)-3-[(3R)-5-azido-4,4-difluoro-3-methyl-2-oxopentyl]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-(4-hydroxybutyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate (PubChem CID 158067203) has the molecular formula C57H75F2N5O18 and a molecular weight of 1156.24 g/mol. Its IUPAC name is benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5S,6R)-3-[(3R)-5-azido-4,4-difluoro-3-methyl-2-oxopentyl]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-(4-hydroxybutyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5S,6R)-3-[(3R)-5-azido-4,4-difluoro-3-methyl-2-oxopentyl]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-(4-hydroxybutyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate
PubChem CID158067203
Molecular FormulaC57H75F2N5O18
Molecular Weight1156.24 g/mol
Exact Mass1155.51
IUPAC Namebenzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5S,6R)-3-[(3R)-5-azido-4,4-difluoro-3-methyl-2-oxopentyl]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-(4-hydroxybutyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate
SMILESC[C@H](C(=O)C[C@@H]1C[C@H](C)[C@@H](O[C@H]2O[C@H](CCCCO)[C@@H](O)C[C@H]2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H]4CCC(c5ccccc5)O[C@H]4[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H]1O)C(F)(F)CN=[N+]=[N-]
InChIInChI=1S/C57H75F2N5O18/c1-31-24-36(25-38(67)32(2)57(58,59)30-61-64-60)45(69)51(48(31)80-52-37(26-39(68)41(77-52)20-12-13-23-65)62-55(72)74-28-33-14-6-3-7-15-33)82-54-47(71)50(43(27-66)79-54)81-53-44(63-56(73)75-29-34-16-8-4-9-17-34)46(70)49-42(78-53)22-21-40(76-49)35-18-10-5-11-19-35/h3-11,14-19,31-32,36-37,39-54,65-66,68-71H,12-13,20-30H2,1-2H3,(H,62,72)(H,63,73)/t31-,32+,36-,37+,39-,40?,41+,42-,43+,44+,45-,46+,47+,48+,49+,50+,51+,52+,53+,54-/m0/s1
InChIKeyOTIBYEQLSJJVTN-IXJAUEAHSA-N
XLogP5.01
TPSA328.48 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001156.24
LogP ≤ 55.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5S,6R)-3-[(3R)-5-azido-4,4-difluoro-3-methyl-2-oxopentyl]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-(4-hydroxybutyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate with MolForge

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Related Compounds

(3R,4R)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-4-fluoro-3-hydroxypentan-2-one;benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5S,6R)-3-[(3R,4S)-5-azido-4-fluoro-3-methyl-2-oxopentyl]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-(4-hydroxybutyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate
CID 158220861
benzyl N-[(2R,4aS,8aR)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,4R,4aS,8aS)-4-hydroxy-6-phenyl-3-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-amino-3-hydroxy-6-methylcyclohexyl]oxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate
CID 89027618
(3S,4S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one;benzyl N-[(2R,3R,4S,4aS,8aR)-2-[(1R,2R,3S,4S,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,4R,4aS,8aS)-4-hydroxy-6-phenyl-3-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(3S,4R)-3-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)pentyl]cyclohexyl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate
CID 158539962
benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate
CID 158028022
benzyl N-[(1S,2R,4S,5R,6R)-2-(aminomethyl)-4-[(1R,2R,3S,4S,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[(3S)-3-hydroxy-2-oxo-5-(phenylmethoxycarbonylamino)pentyl]-6-methylcyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride
CID 158354454
benzyl N-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate
CID 25158690
benzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]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-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[methoxy(phenyl)methyl]carbamate
CID 88576393
benzyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 73356504
benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-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 88576436
benzyl N-[3-[[3-[5-ethyl-4-[6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-4-[[8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methylcyclohexyl]carbamoyl]-4-methylpentyl]carbamate
CID 91327486
benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,6S)-2-[(2S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxyoxolan-2-yl]oxy-3-hydroxy-6-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 89137005
benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)-3-[2-[3-(phenylmethoxycarbonylamino)propylamino]ethoxy]cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 59848277

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5S,6R)-3-[(3R)-5-azido-4,4-difluoro-3-methyl-2-oxopentyl]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-(4-hydroxybutyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5S,6R)-3-[(3R)-5-azido-4,4-difluoro-3-methyl-2-oxopentyl]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-(4-hydroxybutyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate (CID 158067203) is benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5S,6R)-3-[(3R)-5-azido-4,4-difluoro-3-methyl-2-oxopentyl]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-(4-hydroxybutyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5S,6R)-3-[(3R)-5-azido-4,4-difluoro-3-methyl-2-oxopentyl]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-(4-hydroxybutyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5S,6R)-3-[(3R)-5-azido-4,4-difluoro-3-methyl-2-oxopentyl]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-(4-hydroxybutyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate is C[C@H](C(=O)C[C@@H]1C[C@H](C)[C@@H](O[C@H]2O[C@H](CCCCO)[C@@H](O)C[C@H]2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H]4CCC(c5ccccc5)O[C@H]4[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H]1O)C(F)(F)CN=[N+]=[N-].
What is the InChIKey of benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5S,6R)-3-[(3R)-5-azido-4,4-difluoro-3-methyl-2-oxopentyl]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-(4-hydroxybutyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate?
The InChIKey is OTIBYEQLSJJVTN-IXJAUEAHSA-N. The full InChI is InChI=1S/C57H75F2N5O18/c1-31-24-36(25-38(67)32(2)57(58,59)30-61-64-60)45(69)51(48(31)80-52-37(26-39(68)41(77-52)20-12-13-23-65)62-55(72)74-28-33-14-6-3-7-15-33)82-54-47(71)50(43(27-66)79-54)81-53-44(63-56(73)75-29-34-16-8-4-9-17-34)46(70)49-42(78-53)22-21-40(76-49)35-18-10-5-11-19-35/h3-11,14-19,31-32,36-37,39-54,65-66,68-71H,12-13,20-30H2,1-2H3,(H,62,72)(H,63,73)/t31-,32+,36-,37+,39-,40?,41+,42-,43+,44+,45-,46+,47+,48+,49+,50+,51+,52+,53+,54-/m0/s1.
What are the key properties of benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5S,6R)-3-[(3R)-5-azido-4,4-difluoro-3-methyl-2-oxopentyl]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-(4-hydroxybutyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate?
benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5S,6R)-3-[(3R)-5-azido-4,4-difluoro-3-methyl-2-oxopentyl]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-(4-hydroxybutyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate has a molecular weight of 1156.24 g/mol, XLogP of 5.01, 24 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5S,6R)-3-[(3R)-5-azido-4,4-difluoro-3-methyl-2-oxopentyl]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-(4-hydroxybutyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate is sourced from PubChem (CID 158067203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).