N-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide

C45H83N3O20 — CID 162472455

IUPACN-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
SMILESCC(=O)NC1[C@H](OCCCCCOCC(C)(COCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)COCCCCCO[C@@H]2CC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C45H83N3O20/c1-27(52)46-34-31(20-30(21-49)37(55)40(34)58)64-17-11-5-8-14-61-24-45(4,25-62-15-9-6-12-18-65-43-35(47-28(2)53)41(59)38(56)32(22-50)67-43)26-63-16-10-7-13-19-66-44-36(48-29(3)54)42(60)39(57)33(23-51)68-44/h30-44,49-51,55-60H,5-26H2,1-4H3,(H,46,52)(H,47,53)(H,48,54)/t30?,31-,32?,33?,34?,35?,36?,37+,38+,39+,40-,41-,42-,43-,44-,45?/m1/s1
InChIKeyMUMIOXUQUCMUQX-QBRNCGLJSA-N
MW986.16 g/mol
LogP-2.90
Rot. Bonds33

About N-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide

N-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide (PubChem CID 162472455) has the molecular formula C45H83N3O20 and a molecular weight of 986.16 g/mol. Its IUPAC name is N-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
PubChem CID162472455
Molecular FormulaC45H83N3O20
Molecular Weight986.16 g/mol
Exact Mass985.56
IUPAC NameN-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
SMILESCC(=O)NC1[C@H](OCCCCCOCC(C)(COCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)COCCCCCO[C@@H]2CC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C45H83N3O20/c1-27(52)46-34-31(20-30(21-49)37(55)40(34)58)64-17-11-5-8-14-61-24-45(4,25-62-15-9-6-12-18-65-43-35(47-28(2)53)41(59)38(56)32(22-50)67-43)26-63-16-10-7-13-19-66-44-36(48-29(3)54)42(60)39(57)33(23-51)68-44/h30-44,49-51,55-60H,5-26H2,1-4H3,(H,46,52)(H,47,53)(H,48,54)/t30?,31-,32?,33?,34?,35?,36?,37+,38+,39+,40-,41-,42-,43-,44-,45?/m1/s1
InChIKeyMUMIOXUQUCMUQX-QBRNCGLJSA-N
XLogP-2.90
TPSA343.21 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.16
LogP ≤ 5-2.90
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide with MolForge

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Related Compounds

N-[(2S,4R,5R)-2-[6-[2-[6-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexoxymethyl]-3-[5-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-methylpropoxy]hexyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methyl-5-oxononyl]pentanamide;N-[(2R,3S,6R)-6-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
CID 163845801
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
CID 125463198
N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[2-[2-[2-(10-sulfanyldecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
CID 88559411
N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide
CID 88953091
N-[(2R,3R,4R,5S,6R)-2-(5-aminopentoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101053297
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide
CID 164838795
[2-[3-[6-[(1R,3R,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[2-(hydroxymethyl)-3-(3-propan-2-yloxypropoxy)propoxy]propyl hydrogen phosphate
CID 159568483
N'-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethyl]-N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-(4-methylpentanoylamino)-5-oxopentanoyl]amino]pentanediamide
CID 130402597
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide
CID 10743744
N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide
CID 157364198

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide?
The IUPAC name of N-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide (CID 162472455) is N-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide.
What is the SMILES notation for N-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide?
The canonical SMILES for N-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide is CC(=O)NC1[C@H](OCCCCCOCC(C)(COCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)COCCCCCO[C@@H]2CC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide?
The InChIKey is MUMIOXUQUCMUQX-QBRNCGLJSA-N. The full InChI is InChI=1S/C45H83N3O20/c1-27(52)46-34-31(20-30(21-49)37(55)40(34)58)64-17-11-5-8-14-61-24-45(4,25-62-15-9-6-12-18-65-43-35(47-28(2)53)41(59)38(56)32(22-50)67-43)26-63-16-10-7-13-19-66-44-36(48-29(3)54)42(60)39(57)33(23-51)68-44/h30-44,49-51,55-60H,5-26H2,1-4H3,(H,46,52)(H,47,53)(H,48,54)/t30?,31-,32?,33?,34?,35?,36?,37+,38+,39+,40-,41-,42-,43-,44-,45?/m1/s1.
What are the key properties of N-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide?
N-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide has a molecular weight of 986.16 g/mol, XLogP of -2.90, 33 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide is sourced from PubChem (CID 162472455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).