(2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyhept-6-ene-1,2-diol

C23H31NO3 — CID 134971213

IUPAC(2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyhept-6-ene-1,2-diol
SMILESC=C[C@H](C)[C@@H](N[C@H](C)c1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)CO
InChIInChI=1S/C23H31NO3/c1-4-17(2)22(24-18(3)20-13-9-6-10-14-20)23(21(26)15-25)27-16-19-11-7-5-8-12-19/h4-14,17-18,21-26H,1,15-16H2,2-3H3/t17-,18+,21-,22+,23+/m0/s1
InChIKeyIYKACUXIKUCRTC-UWZAIZGBSA-N
MW369.50 g/mol
LogP3.47
Rot. Bonds11

About (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyhept-6-ene-1,2-diol

(2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyhept-6-ene-1,2-diol (PubChem CID 134971213) has the molecular formula C23H31NO3 and a molecular weight of 369.50 g/mol. Its IUPAC name is (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyhept-6-ene-1,2-diol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyhept-6-ene-1,2-diol
PubChem CID134971213
Molecular FormulaC23H31NO3
Molecular Weight369.50 g/mol
Exact Mass369.23
IUPAC Name(2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyhept-6-ene-1,2-diol
SMILESC=C[C@H](C)[C@@H](N[C@H](C)c1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)CO
InChIInChI=1S/C23H31NO3/c1-4-17(2)22(24-18(3)20-13-9-6-10-14-20)23(21(26)15-25)27-16-19-11-7-5-8-12-19/h4-14,17-18,21-26H,1,15-16H2,2-3H3/t17-,18+,21-,22+,23+/m0/s1
InChIKeyIYKACUXIKUCRTC-UWZAIZGBSA-N
XLogP3.47
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Benzyloxy-2-phenyl-piperidine
CID 44331794
(2S,4R,5R)-2-benzhydryl-5-(benzylamino)-tetrahydro-2H-pyran-4-ol
CID 11394704
2-Propanol, 1-[(1-methylethyl)amino]-3-(phenylmethoxy)-
CID 551640
2-Phenyl-3-(1-phenyl-ethoxy)-piperidine
CID 44331715
1-[(4-Chlorobenzyl)oxy]-3-[(1-phenylethyl)amino]-2-propanol hydrochloride
CID 2882809
(2R,3R,4S)-2-[[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]pyrrolidine-3,4-diol
CID 11290388
(2R,3R,4S)-2-[[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]pyrrolidine-3,4-diol
CID 11416597
(2R,3R,4S)-2-[[[(1R)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol
CID 11485203
(1S)-2-phenylmethoxy-1-[(2R)-piperidin-2-yl]ethanol
CID 14201547
(1S)-2-phenylmethoxy-1-[(2S)-piperidin-2-yl]ethanol
CID 21595422
1-[Benzyl(ethyl)amino]-3-phenylmethoxypropan-2-ol
CID 44427649
(3R,6R)-6-benzhydryl-4-(benzylamino)oxan-3-ol
CID 71449063

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyhept-6-ene-1,2-diol?
The IUPAC name of (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyhept-6-ene-1,2-diol (CID 134971213) is (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyhept-6-ene-1,2-diol.
What is the SMILES notation for (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyhept-6-ene-1,2-diol?
The canonical SMILES for (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyhept-6-ene-1,2-diol is C=C[C@H](C)[C@@H](N[C@H](C)c1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)CO.
What is the InChIKey of (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyhept-6-ene-1,2-diol?
The InChIKey is IYKACUXIKUCRTC-UWZAIZGBSA-N. The full InChI is InChI=1S/C23H31NO3/c1-4-17(2)22(24-18(3)20-13-9-6-10-14-20)23(21(26)15-25)27-16-19-11-7-5-8-12-19/h4-14,17-18,21-26H,1,15-16H2,2-3H3/t17-,18+,21-,22+,23+/m0/s1.
What are the key properties of (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyhept-6-ene-1,2-diol?
(2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyhept-6-ene-1,2-diol has a molecular weight of 369.50 g/mol, XLogP of 3.47, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyhept-6-ene-1,2-diol is sourced from PubChem (CID 134971213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).