(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-amine

C53H73NO5 — CID 11845539

IUPAC(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-amine
SMILESCCCCCCCCCCCCCC/C=C/[C@@H](N)CC[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C53H73NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-36-48(54)37-38-49-51(56-40-45-30-21-16-22-31-45)53(58-42-47-34-25-18-26-35-47)52(57-41-46-32-23-17-24-33-46)50(59-49)43-55-39-44-28-19-15-20-29-44/h15-36,48-53H,2-14,37-43,54H2,1H3/b36-27+/t48-,49-,50-,51+,52+,53-/m1/s1
InChIKeyOTODBEMSTPAGSE-LOWJEKEQSA-N
MW804.17 g/mol
LogP12.48
Rot. Bonds30

About (E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-amine

(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-amine (PubChem CID 11845539) has the molecular formula C53H73NO5 and a molecular weight of 804.17 g/mol. Its IUPAC name is (E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-amine.

Molecular Properties

Compound Name(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-amine
PubChem CID11845539
Molecular FormulaC53H73NO5
Molecular Weight804.17 g/mol
Exact Mass803.55
IUPAC Name(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-amine
SMILESCCCCCCCCCCCCCC/C=C/[C@@H](N)CC[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C53H73NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-36-48(54)37-38-49-51(56-40-45-30-21-16-22-31-45)53(58-42-47-34-25-18-26-35-47)52(57-41-46-32-23-17-24-33-46)50(59-49)43-55-39-44-28-19-15-20-29-44/h15-36,48-53H,2-14,37-43,54H2,1H3/b36-27+/t48-,49-,50-,51+,52+,53-/m1/s1
InChIKeyOTODBEMSTPAGSE-LOWJEKEQSA-N
XLogP12.48
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.17
LogP ≤ 512.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-amine?
The IUPAC name of (E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-amine (CID 11845539) is (E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-amine.
What is the SMILES notation for (E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-amine?
The canonical SMILES for (E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-amine is CCCCCCCCCCCCCC/C=C/[C@@H](N)CC[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-amine?
The InChIKey is OTODBEMSTPAGSE-LOWJEKEQSA-N. The full InChI is InChI=1S/C53H73NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-36-48(54)37-38-49-51(56-40-45-30-21-16-22-31-45)53(58-42-47-34-25-18-26-35-47)52(57-41-46-32-23-17-24-33-46)50(59-49)43-55-39-44-28-19-15-20-29-44/h15-36,48-53H,2-14,37-43,54H2,1H3/b36-27+/t48-,49-,50-,51+,52+,53-/m1/s1.
What are the key properties of (E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-amine?
(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-amine has a molecular weight of 804.17 g/mol, XLogP of 12.48, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-amine is sourced from PubChem (CID 11845539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).