(2R,3R,4R,5S)-5-(benzylamino)-1,3,4-tris(phenylmethoxy)hept-6-en-2-ol

C35H39NO4 — CID 11006032

IUPAC(2R,3R,4R,5S)-5-(benzylamino)-1,3,4-tris(phenylmethoxy)hept-6-en-2-ol
SMILESC=C[C@H](NCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C35H39NO4/c1-2-32(36-23-28-15-7-3-8-16-28)34(39-25-30-19-11-5-12-20-30)35(40-26-31-21-13-6-14-22-31)33(37)27-38-24-29-17-9-4-10-18-29/h2-22,32-37H,1,23-27H2/t32-,33+,34+,35+/m0/s1
InChIKeyNEAQNLWNNHHMPI-FZCXESBVSA-N
MW537.70 g/mol
LogP6.08
Rot. Bonds17

About (2R,3R,4R,5S)-5-(benzylamino)-1,3,4-tris(phenylmethoxy)hept-6-en-2-ol

(2R,3R,4R,5S)-5-(benzylamino)-1,3,4-tris(phenylmethoxy)hept-6-en-2-ol (PubChem CID 11006032) has the molecular formula C35H39NO4 and a molecular weight of 537.70 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-(benzylamino)-1,3,4-tris(phenylmethoxy)hept-6-en-2-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-(benzylamino)-1,3,4-tris(phenylmethoxy)hept-6-en-2-ol
PubChem CID11006032
Molecular FormulaC35H39NO4
Molecular Weight537.70 g/mol
Exact Mass537.29
IUPAC Name(2R,3R,4R,5S)-5-(benzylamino)-1,3,4-tris(phenylmethoxy)hept-6-en-2-ol
SMILESC=C[C@H](NCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C35H39NO4/c1-2-32(36-23-28-15-7-3-8-16-28)34(39-25-30-19-11-5-12-20-30)35(40-26-31-21-13-6-14-22-31)33(37)27-38-24-29-17-9-4-10-18-29/h2-22,32-37H,1,23-27H2/t32-,33+,34+,35+/m0/s1
InChIKeyNEAQNLWNNHHMPI-FZCXESBVSA-N
XLogP6.08
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-5-(benzylamino)-1,3,4-tris(phenylmethoxy)hept-6-en-2-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-(benzylamino)-1,3,4-tris(phenylmethoxy)hept-6-en-2-ol?
The IUPAC name of (2R,3R,4R,5S)-5-(benzylamino)-1,3,4-tris(phenylmethoxy)hept-6-en-2-ol (CID 11006032) is (2R,3R,4R,5S)-5-(benzylamino)-1,3,4-tris(phenylmethoxy)hept-6-en-2-ol.
What is the SMILES notation for (2R,3R,4R,5S)-5-(benzylamino)-1,3,4-tris(phenylmethoxy)hept-6-en-2-ol?
The canonical SMILES for (2R,3R,4R,5S)-5-(benzylamino)-1,3,4-tris(phenylmethoxy)hept-6-en-2-ol is C=C[C@H](NCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-5-(benzylamino)-1,3,4-tris(phenylmethoxy)hept-6-en-2-ol?
The InChIKey is NEAQNLWNNHHMPI-FZCXESBVSA-N. The full InChI is InChI=1S/C35H39NO4/c1-2-32(36-23-28-15-7-3-8-16-28)34(39-25-30-19-11-5-12-20-30)35(40-26-31-21-13-6-14-22-31)33(37)27-38-24-29-17-9-4-10-18-29/h2-22,32-37H,1,23-27H2/t32-,33+,34+,35+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-(benzylamino)-1,3,4-tris(phenylmethoxy)hept-6-en-2-ol?
(2R,3R,4R,5S)-5-(benzylamino)-1,3,4-tris(phenylmethoxy)hept-6-en-2-ol has a molecular weight of 537.70 g/mol, XLogP of 6.08, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-(benzylamino)-1,3,4-tris(phenylmethoxy)hept-6-en-2-ol is sourced from PubChem (CID 11006032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).