N-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide

C32H60N2O11 — CID 6710248

IUPACN-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide
SMILESCCCCCCCCNC(=O)CC[C@H]1O[C@H](O[C@H]2O[C@H](CCC(=O)NCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H60N2O11/c1-3-5-7-9-11-13-19-33-23(35)17-15-21-25(37)27(39)29(41)31(43-21)45-32-30(42)28(40)26(38)22(44-32)16-18-24(36)34-20-14-12-10-8-6-4-2/h21-22,25-32,37-42H,3-20H2,1-2H3,(H,33,35)(H,34,36)/t21-,22-,25-,26-,27+,28+,29-,30-,31-,32-/m1/s1
InChIKeyITIPWWNSYSTGFO-IVJDZZAPSA-N
MW648.83 g/mol
LogP1.13
Rot. Bonds22

About N-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide

N-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide (PubChem CID 6710248) has the molecular formula C32H60N2O11 and a molecular weight of 648.83 g/mol. Its IUPAC name is N-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide.

Molecular Properties

Compound NameN-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide
PubChem CID6710248
Molecular FormulaC32H60N2O11
Molecular Weight648.83 g/mol
Exact Mass648.42
IUPAC NameN-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide
SMILESCCCCCCCCNC(=O)CC[C@H]1O[C@H](O[C@H]2O[C@H](CCC(=O)NCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H60N2O11/c1-3-5-7-9-11-13-19-33-23(35)17-15-21-25(37)27(39)29(41)31(43-21)45-32-30(42)28(40)26(38)22(44-32)16-18-24(36)34-20-14-12-10-8-6-4-2/h21-22,25-32,37-42H,3-20H2,1-2H3,(H,33,35)(H,34,36)/t21-,22-,25-,26-,27+,28+,29-,30-,31-,32-/m1/s1
InChIKeyITIPWWNSYSTGFO-IVJDZZAPSA-N
XLogP1.13
TPSA207.27 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.83
LogP ≤ 51.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide with MolForge

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Related Compounds

N-butyl-3-[6-[6-[3-(butylamino)-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanamide
CID 20980822
N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide
CID 100939598
N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
CID 102322034
N-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octadecanamide
CID 91160205
4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide
CID 130196068
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;methyl tetradecanoate
CID 67762659
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate
CID 98140406
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;octanoic acid
CID 170429915
2-tridecyl-N-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-[(2-tridecylpentadecanoylamino)methyl]oxan-2-yl]oxyoxan-2-yl]methyl]pentadecanamide
CID 89078644
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexadecanamide
CID 90664187
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexadecanamide
CID 101334752
N-[(2S)-1-(hexylamino)-1-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]octadecanamide
CID 10461492

Frequently Asked Questions

What is the IUPAC name of N-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide?
The IUPAC name of N-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide (CID 6710248) is N-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide.
What is the SMILES notation for N-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide?
The canonical SMILES for N-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide is CCCCCCCCNC(=O)CC[C@H]1O[C@H](O[C@H]2O[C@H](CCC(=O)NCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide?
The InChIKey is ITIPWWNSYSTGFO-IVJDZZAPSA-N. The full InChI is InChI=1S/C32H60N2O11/c1-3-5-7-9-11-13-19-33-23(35)17-15-21-25(37)27(39)29(41)31(43-21)45-32-30(42)28(40)26(38)22(44-32)16-18-24(36)34-20-14-12-10-8-6-4-2/h21-22,25-32,37-42H,3-20H2,1-2H3,(H,33,35)(H,34,36)/t21-,22-,25-,26-,27+,28+,29-,30-,31-,32-/m1/s1.
What are the key properties of N-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide?
N-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide has a molecular weight of 648.83 g/mol, XLogP of 1.13, 22 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(octylamino)-3-oxopropyl]oxan-2-yl]oxyoxan-2-yl]propanamide is sourced from PubChem (CID 6710248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).