N-[(1R,2S,3R,4R,5S)-4-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-benzamido-2-[(2R,3R,4S,5S,6S)-5-benzamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[benzoyl(methyl)amino]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-5-benzamido-2,3-dihydroxycyclohexyl]benzamide

C56H61N5O16 — CID 73348877

IUPACN-[(1R,2S,3R,4R,5S)-4-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-benzamido-2-[(2R,3R,4S,5S,6S)-5-benzamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[benzoyl(methyl)amino]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-5-benzamido-2,3-dihydroxycyclohexyl]benzamide
SMILESCN(C(=O)c1ccccc1)[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](NC(=O)c3ccccc3)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](NC(=O)c3ccccc3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=O)c4ccccc4)C[C@@H]3NC(=O)c3ccccc3)O[C@@H]2[C@@H]1O
InChIInChI=1S/C56H61N5O16/c1-61(53(72)34-25-15-6-16-26-34)41-44(65)48-38(73-55(41)77-56-46(67)43(64)40(39(29-62)74-56)60-52(71)33-23-13-5-14-24-33)28-37(59-51(70)32-21-11-4-12-22-32)54(76-48)75-47-36(58-50(69)31-19-9-3-10-20-31)27-35(42(63)45(47)66)57-49(68)30-17-7-2-8-18-30/h2-26,35-48,54-56,62-67H,27-29H2,1H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t35-,36+,37-,38+,39-,40-,41+,42+,43+,44-,45-,46-,47-,48+,54+,55-,56-/m1/s1
InChIKeyLATNTXDZWXHUCS-GQNDUYMZSA-N
MW1060.12 g/mol
LogP0.49
Rot. Bonds15

About N-[(1R,2S,3R,4R,5S)-4-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-benzamido-2-[(2R,3R,4S,5S,6S)-5-benzamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[benzoyl(methyl)amino]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-5-benzamido-2,3-dihydroxycyclohexyl]benzamide

N-[(1R,2S,3R,4R,5S)-4-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-benzamido-2-[(2R,3R,4S,5S,6S)-5-benzamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[benzoyl(methyl)amino]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-5-benzamido-2,3-dihydroxycyclohexyl]benzamide (PubChem CID 73348877) has the molecular formula C56H61N5O16 and a molecular weight of 1060.12 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R,5S)-4-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-benzamido-2-[(2R,3R,4S,5S,6S)-5-benzamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[benzoyl(methyl)amino]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-5-benzamido-2,3-dihydroxycyclohexyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R,5S)-4-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-benzamido-2-[(2R,3R,4S,5S,6S)-5-benzamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[benzoyl(methyl)amino]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-5-benzamido-2,3-dihydroxycyclohexyl]benzamide
PubChem CID73348877
Molecular FormulaC56H61N5O16
Molecular Weight1060.12 g/mol
Exact Mass1059.41
IUPAC NameN-[(1R,2S,3R,4R,5S)-4-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-benzamido-2-[(2R,3R,4S,5S,6S)-5-benzamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[benzoyl(methyl)amino]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-5-benzamido-2,3-dihydroxycyclohexyl]benzamide
SMILESCN(C(=O)c1ccccc1)[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](NC(=O)c3ccccc3)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](NC(=O)c3ccccc3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=O)c4ccccc4)C[C@@H]3NC(=O)c3ccccc3)O[C@@H]2[C@@H]1O
InChIInChI=1S/C56H61N5O16/c1-61(53(72)34-25-15-6-16-26-34)41-44(65)48-38(73-55(41)77-56-46(67)43(64)40(39(29-62)74-56)60-52(71)33-23-13-5-14-24-33)28-37(59-51(70)32-21-11-4-12-22-32)54(76-48)75-47-36(58-50(69)31-19-9-3-10-20-31)27-35(42(63)45(47)66)57-49(68)30-17-7-2-8-18-30/h2-26,35-48,54-56,62-67H,27-29H2,1H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t35-,36+,37-,38+,39-,40-,41+,42+,43+,44-,45-,46-,47-,48+,54+,55-,56-/m1/s1
InChIKeyLATNTXDZWXHUCS-GQNDUYMZSA-N
XLogP0.49
TPSA304.24 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.12
LogP ≤ 50.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze N-[(1R,2S,3R,4R,5S)-4-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-benzamido-2-[(2R,3R,4S,5S,6S)-5-benzamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[benzoyl(methyl)amino]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-5-benzamido-2,3-dihydroxycyclohexyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R,5S)-4-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-benzamido-2-[(2R,3R,4S,5S,6S)-5-benzamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[benzoyl(methyl)amino]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-5-benzamido-2,3-dihydroxycyclohexyl]benzamide?
The IUPAC name of N-[(1R,2S,3R,4R,5S)-4-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-benzamido-2-[(2R,3R,4S,5S,6S)-5-benzamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[benzoyl(methyl)amino]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-5-benzamido-2,3-dihydroxycyclohexyl]benzamide (CID 73348877) is N-[(1R,2S,3R,4R,5S)-4-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-benzamido-2-[(2R,3R,4S,5S,6S)-5-benzamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[benzoyl(methyl)amino]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-5-benzamido-2,3-dihydroxycyclohexyl]benzamide.
What is the SMILES notation for N-[(1R,2S,3R,4R,5S)-4-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-benzamido-2-[(2R,3R,4S,5S,6S)-5-benzamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[benzoyl(methyl)amino]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-5-benzamido-2,3-dihydroxycyclohexyl]benzamide?
The canonical SMILES for N-[(1R,2S,3R,4R,5S)-4-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-benzamido-2-[(2R,3R,4S,5S,6S)-5-benzamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[benzoyl(methyl)amino]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-5-benzamido-2,3-dihydroxycyclohexyl]benzamide is CN(C(=O)c1ccccc1)[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](NC(=O)c3ccccc3)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](NC(=O)c3ccccc3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=O)c4ccccc4)C[C@@H]3NC(=O)c3ccccc3)O[C@@H]2[C@@H]1O.
What is the InChIKey of N-[(1R,2S,3R,4R,5S)-4-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-benzamido-2-[(2R,3R,4S,5S,6S)-5-benzamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[benzoyl(methyl)amino]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-5-benzamido-2,3-dihydroxycyclohexyl]benzamide?
The InChIKey is LATNTXDZWXHUCS-GQNDUYMZSA-N. The full InChI is InChI=1S/C56H61N5O16/c1-61(53(72)34-25-15-6-16-26-34)41-44(65)48-38(73-55(41)77-56-46(67)43(64)40(39(29-62)74-56)60-52(71)33-23-13-5-14-24-33)28-37(59-51(70)32-21-11-4-12-22-32)54(76-48)75-47-36(58-50(69)31-19-9-3-10-20-31)27-35(42(63)45(47)66)57-49(68)30-17-7-2-8-18-30/h2-26,35-48,54-56,62-67H,27-29H2,1H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t35-,36+,37-,38+,39-,40-,41+,42+,43+,44-,45-,46-,47-,48+,54+,55-,56-/m1/s1.
What are the key properties of N-[(1R,2S,3R,4R,5S)-4-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-benzamido-2-[(2R,3R,4S,5S,6S)-5-benzamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[benzoyl(methyl)amino]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-5-benzamido-2,3-dihydroxycyclohexyl]benzamide?
N-[(1R,2S,3R,4R,5S)-4-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-benzamido-2-[(2R,3R,4S,5S,6S)-5-benzamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[benzoyl(methyl)amino]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-5-benzamido-2,3-dihydroxycyclohexyl]benzamide has a molecular weight of 1060.12 g/mol, XLogP of 0.49, 15 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R,5S)-4-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-benzamido-2-[(2R,3R,4S,5S,6S)-5-benzamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[benzoyl(methyl)amino]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-5-benzamido-2,3-dihydroxycyclohexyl]benzamide is sourced from PubChem (CID 73348877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).