(2S,3S,4S)-2-(dibenzylamino)-3,4-bis(phenylmethoxy)octadec-5-yn-1-ol

C46H59NO3 — CID 11433854

IUPAC(2S,3S,4S)-2-(dibenzylamino)-3,4-bis(phenylmethoxy)octadec-5-yn-1-ol
SMILESCCCCCCCCCCCCC#C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C46H59NO3/c1-2-3-4-5-6-7-8-9-10-11-12-25-34-45(49-38-42-30-21-15-22-31-42)46(50-39-43-32-23-16-24-33-43)44(37-48)47(35-40-26-17-13-18-27-40)36-41-28-19-14-20-29-41/h13-24,26-33,44-46,48H,2-12,35-39H2,1H3/t44-,45-,46-/m0/s1
InChIKeyOSLSTYDPPJLLEG-LCALOIESSA-N
MW673.98 g/mol
LogP10.53
Rot. Bonds24

About (2S,3S,4S)-2-(dibenzylamino)-3,4-bis(phenylmethoxy)octadec-5-yn-1-ol

(2S,3S,4S)-2-(dibenzylamino)-3,4-bis(phenylmethoxy)octadec-5-yn-1-ol (PubChem CID 11433854) has the molecular formula C46H59NO3 and a molecular weight of 673.98 g/mol. Its IUPAC name is (2S,3S,4S)-2-(dibenzylamino)-3,4-bis(phenylmethoxy)octadec-5-yn-1-ol.

Molecular Properties

Compound Name(2S,3S,4S)-2-(dibenzylamino)-3,4-bis(phenylmethoxy)octadec-5-yn-1-ol
PubChem CID11433854
Molecular FormulaC46H59NO3
Molecular Weight673.98 g/mol
Exact Mass673.45
IUPAC Name(2S,3S,4S)-2-(dibenzylamino)-3,4-bis(phenylmethoxy)octadec-5-yn-1-ol
SMILESCCCCCCCCCCCCC#C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C46H59NO3/c1-2-3-4-5-6-7-8-9-10-11-12-25-34-45(49-38-42-30-21-15-22-31-42)46(50-39-43-32-23-16-24-33-43)44(37-48)47(35-40-26-17-13-18-27-40)36-41-28-19-14-20-29-41/h13-24,26-33,44-46,48H,2-12,35-39H2,1H3/t44-,45-,46-/m0/s1
InChIKeyOSLSTYDPPJLLEG-LCALOIESSA-N
XLogP10.53
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.98
LogP ≤ 510.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-2-phenylmethoxy-1-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oct-3-ynoxy]methylbenzene
CID 16753224
[(2R)-nonadec-4-yn-2-yl]oxymethylbenzene
CID 175428150
[4-[[(2R)-tetradec-3-yn-2-yl]oxymethyl]phenyl]methanol
CID 54444737
(2R)-2-[benzyl-[(2R)-non-3-yn-2-yl]amino]-2-phenylethanol
CID 10937008
(4S,5R)-4-(dibenzylamino)icosan-5-ol
CID 58743391
benzyl N-benzyl-N-oct-1-ynylcarbamate
CID 132962120
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
ethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate
CID 101416121
2-methyldec-3-ynylbenzene
CID 102174838
icos-13-ynoxymethylbenzene
CID 134976299
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
benzyl tetradec-3-ynoate
CID 12027074

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-(dibenzylamino)-3,4-bis(phenylmethoxy)octadec-5-yn-1-ol?
The IUPAC name of (2S,3S,4S)-2-(dibenzylamino)-3,4-bis(phenylmethoxy)octadec-5-yn-1-ol (CID 11433854) is (2S,3S,4S)-2-(dibenzylamino)-3,4-bis(phenylmethoxy)octadec-5-yn-1-ol.
What is the SMILES notation for (2S,3S,4S)-2-(dibenzylamino)-3,4-bis(phenylmethoxy)octadec-5-yn-1-ol?
The canonical SMILES for (2S,3S,4S)-2-(dibenzylamino)-3,4-bis(phenylmethoxy)octadec-5-yn-1-ol is CCCCCCCCCCCCC#C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3S,4S)-2-(dibenzylamino)-3,4-bis(phenylmethoxy)octadec-5-yn-1-ol?
The InChIKey is OSLSTYDPPJLLEG-LCALOIESSA-N. The full InChI is InChI=1S/C46H59NO3/c1-2-3-4-5-6-7-8-9-10-11-12-25-34-45(49-38-42-30-21-15-22-31-42)46(50-39-43-32-23-16-24-33-43)44(37-48)47(35-40-26-17-13-18-27-40)36-41-28-19-14-20-29-41/h13-24,26-33,44-46,48H,2-12,35-39H2,1H3/t44-,45-,46-/m0/s1.
What are the key properties of (2S,3S,4S)-2-(dibenzylamino)-3,4-bis(phenylmethoxy)octadec-5-yn-1-ol?
(2S,3S,4S)-2-(dibenzylamino)-3,4-bis(phenylmethoxy)octadec-5-yn-1-ol has a molecular weight of 673.98 g/mol, XLogP of 10.53, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-(dibenzylamino)-3,4-bis(phenylmethoxy)octadec-5-yn-1-ol is sourced from PubChem (CID 11433854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).