(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

C87H133F2N11O33 — CID 158220861

IUPAC(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
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@H](F)CN=[N+]=[N-].NC[C@@H](F)[C@H](O)C(=O)C[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNCCO)[C@@H](O)C[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H]1O
InChIInChI=1S/C57H76FN5O18.C30H57FN6O15/c1-31-24-36(25-39(66)32(2)37(58)27-60-63-59)46(68)52(49(31)79-53-38(26-40(67)42(76-53)20-12-13-23-64)61-56(71)73-29-33-14-6-3-7-15-33)81-55-48(70)51(44(28-65)78-55)80-54-45(62-57(72)74-30-34-16-8-4-9-17-34)47(69)50-43(77-54)22-21-41(75-50)35-18-10-5-11-19-35;31-11(6-32)21(43)15(41)4-10-3-12(34)25(50-28-13(35)5-14(40)17(48-28)8-37-1-2-38)27(20(10)42)52-30-24(46)26(18(9-39)49-30)51-29-19(36)23(45)22(44)16(7-33)47-29/h3-11,14-19,31-32,36-38,40-55,64-65,67-70H,12-13,20-30H2,1-2H3,(H,61,71)(H,62,72);10-14,16-30,37-40,42-46H,1-9,32-36H2/t31-,32-,36-,37+,38+,40-,41?,42+,43-,44+,45+,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-;10-,11+,12-,13+,14-,16-,17+,18+,19+,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-/m00/s1
InChIKeyGDFMHSHQSNJQPR-DRFCEHMWSA-N
MW1899.06 g/mol
LogP-3.62
Rot. Bonds41

About (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

(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 (PubChem CID 158220861) has the molecular formula C87H133F2N11O33 and a molecular weight of 1899.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158220861
Molecular FormulaC87H133F2N11O33
Molecular Weight1899.06 g/mol
Exact Mass1897.90
IUPAC Name(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
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@H](F)CN=[N+]=[N-].NC[C@@H](F)[C@H](O)C(=O)C[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNCCO)[C@@H](O)C[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H]1O
InChIInChI=1S/C57H76FN5O18.C30H57FN6O15/c1-31-24-36(25-39(66)32(2)37(58)27-60-63-59)46(68)52(49(31)79-53-38(26-40(67)42(76-53)20-12-13-23-64)61-56(71)73-29-33-14-6-3-7-15-33)81-55-48(70)51(44(28-65)78-55)80-54-45(62-57(72)74-30-34-16-8-4-9-17-34)47(69)50-43(77-54)22-21-41(75-50)35-18-10-5-11-19-35;31-11(6-32)21(43)15(41)4-10-3-12(34)25(50-28-13(35)5-14(40)17(48-28)8-37-1-2-38)27(20(10)42)52-30-24(46)26(18(9-39)49-30)51-29-19(36)23(45)22(44)16(7-33)47-29/h3-11,14-19,31-32,36-38,40-55,64-65,67-70H,12-13,20-30H2,1-2H3,(H,61,71)(H,62,72);10-14,16-30,37-40,42-46H,1-9,32-36H2/t31-,32-,36-,37+,38+,40-,41?,42+,43-,44+,45+,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-;10-,11+,12-,13+,14-,16-,17+,18+,19+,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-/m00/s1
InChIKeyGDFMHSHQSNJQPR-DRFCEHMWSA-N
XLogP-3.62
TPSA704.90 Ų
H-Bond Donors22
H-Bond Acceptors40
Rotatable Bonds41
Heavy Atoms133
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001899.06
LogP ≤ 5-3.62
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1040

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 (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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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@H](F)CN=[N+]=[N-].NC[C@@H](F)[C@H](O)C(=O)C[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNCCO)[C@@H](O)C[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is GDFMHSHQSNJQPR-DRFCEHMWSA-N. The full InChI is InChI=1S/C57H76FN5O18.C30H57FN6O15/c1-31-24-36(25-39(66)32(2)37(58)27-60-63-59)46(68)52(49(31)79-53-38(26-40(67)42(76-53)20-12-13-23-64)61-56(71)73-29-33-14-6-3-7-15-33)81-55-48(70)51(44(28-65)78-55)80-54-45(62-57(72)74-30-34-16-8-4-9-17-34)47(69)50-43(77-54)22-21-41(75-50)35-18-10-5-11-19-35;31-11(6-32)21(43)15(41)4-10-3-12(34)25(50-28-13(35)5-14(40)17(48-28)8-37-1-2-38)27(20(10)42)52-30-24(46)26(18(9-39)49-30)51-29-19(36)23(45)22(44)16(7-33)47-29/h3-11,14-19,31-32,36-38,40-55,64-65,67-70H,12-13,20-30H2,1-2H3,(H,61,71)(H,62,72);10-14,16-30,37-40,42-46H,1-9,32-36H2/t31-,32-,36-,37+,38+,40-,41?,42+,43-,44+,45+,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-;10-,11+,12-,13+,14-,16-,17+,18+,19+,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 1899.06 g/mol, XLogP of -3.62, 41 rotatable bonds, 22 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158220861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).