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

C68H132N2O11 — CID 89078644

IUPAC2-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
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)C(=O)NCC1O[C@H](O[C@@H]2OC(CNC(=O)C(CCCCCCCCCCCCC)CCCCCCCCCCCCC)[C@@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C68H132N2O11/c1-5-9-13-17-21-25-29-33-37-41-45-49-55(50-46-42-38-34-30-26-22-18-14-10-6-2)65(77)69-53-57-59(71)61(73)63(75)67(79-57)81-68-64(76)62(74)60(72)58(80-68)54-70-66(78)56(51-47-43-39-35-31-27-23-19-15-11-7-3)52-48-44-40-36-32-28-24-20-16-12-8-4/h55-64,67-68,71-76H,5-54H2,1-4H3,(H,69,77)(H,70,78)/t57?,58?,59-,60-,61+,62+,63?,64?,67-,68+/m1/s1
InChIKeyJYVRCJPYVCBJLV-FCUPLLINSA-N
MW1153.81 g/mol
LogP14.89
Rot. Bonds56

About 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

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 (PubChem CID 89078644) has the molecular formula C68H132N2O11 and a molecular weight of 1153.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID89078644
Molecular FormulaC68H132N2O11
Molecular Weight1153.81 g/mol
Exact Mass1152.98
IUPAC Name2-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
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)C(=O)NCC1O[C@H](O[C@@H]2OC(CNC(=O)C(CCCCCCCCCCCCC)CCCCCCCCCCCCC)[C@@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C68H132N2O11/c1-5-9-13-17-21-25-29-33-37-41-45-49-55(50-46-42-38-34-30-26-22-18-14-10-6-2)65(77)69-53-57-59(71)61(73)63(75)67(79-57)81-68-64(76)62(74)60(72)58(80-68)54-70-66(78)56(51-47-43-39-35-31-27-23-19-15-11-7-3)52-48-44-40-36-32-28-24-20-16-12-8-4/h55-64,67-68,71-76H,5-54H2,1-4H3,(H,69,77)(H,70,78)/t57?,58?,59-,60-,61+,62+,63?,64?,67-,68+/m1/s1
InChIKeyJYVRCJPYVCBJLV-FCUPLLINSA-N
XLogP14.89
TPSA207.27 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds56
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001153.81
LogP ≤ 514.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
CID 58422948
N-[[6-[(1S,3R)-1-acetamido-2,3-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide
CID 90260474
N-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide
CID 148931588
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
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate
CID 71546858
N-octadecyl-2-octylicosanamide
CID 154636535
(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
(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
N-[(2S,3S,4R)-1-[6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxytridecan-2-yl]undecanamide
CID 164706149
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 171608190
N-[[(3R,4S,6S)-6-[(3S,4R)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-2-naphthalen-2-ylacetamide
CID 122483739
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-methyloctadecanoate
CID 101434373

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCC(CCCCCCCCCCCCC)C(=O)NCC1O[C@H](O[C@@H]2OC(CNC(=O)C(CCCCCCCCCCCCC)CCCCCCCCCCCCC)[C@@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is JYVRCJPYVCBJLV-FCUPLLINSA-N. The full InChI is InChI=1S/C68H132N2O11/c1-5-9-13-17-21-25-29-33-37-41-45-49-55(50-46-42-38-34-30-26-22-18-14-10-6-2)65(77)69-53-57-59(71)61(73)63(75)67(79-57)81-68-64(76)62(74)60(72)58(80-68)54-70-66(78)56(51-47-43-39-35-31-27-23-19-15-11-7-3)52-48-44-40-36-32-28-24-20-16-12-8-4/h55-64,67-68,71-76H,5-54H2,1-4H3,(H,69,77)(H,70,78)/t57?,58?,59-,60-,61+,62+,63?,64?,67-,68+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1153.81 g/mol, XLogP of 14.89, 56 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89078644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).