(2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one

C54H60N2O7 — CID 170080937

IUPAC(2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one
SMILESC[C@@H](O)[C@](O)(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)N1CCN(C(C)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C54H60N2O7/c1-42(57)54(59,41-60-37-43-21-9-3-10-22-43)51(63-40-46-27-15-6-16-28-46)49(61-38-44-23-11-4-12-24-44)50(62-39-45-25-13-5-14-26-45)52(58)55-33-35-56(36-34-55)53(2,47-29-17-7-18-30-47)48-31-19-8-20-32-48/h3-32,42,49-51,57,59H,33-41H2,1-2H3/t42-,49-,50-,51+,54-/m1/s1
InChIKeyVNLBKRFVXRHETO-MIJOQCCFSA-N
MW849.08 g/mol
LogP8.18
Rot. Bonds21

About (2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one

(2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one (PubChem CID 170080937) has the molecular formula C54H60N2O7 and a molecular weight of 849.08 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one
PubChem CID170080937
Molecular FormulaC54H60N2O7
Molecular Weight849.08 g/mol
Exact Mass848.44
IUPAC Name(2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one
SMILESC[C@@H](O)[C@](O)(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)N1CCN(C(C)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C54H60N2O7/c1-42(57)54(59,41-60-37-43-21-9-3-10-22-43)51(63-40-46-27-15-6-16-28-46)49(61-38-44-23-11-4-12-24-44)50(62-39-45-25-13-5-14-26-45)52(58)55-33-35-56(36-34-55)53(2,47-29-17-7-18-30-47)48-31-19-8-20-32-48/h3-32,42,49-51,57,59H,33-41H2,1-2H3/t42-,49-,50-,51+,54-/m1/s1
InChIKeyVNLBKRFVXRHETO-MIJOQCCFSA-N
XLogP8.18
TPSA100.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.08
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one with MolForge

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Related Compounds

tert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate
CID 170081301
(2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione
CID 163660245
(2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one
CID 166937587
(2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione
CID 162716380
(2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione
CID 170080971
2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid
CID 175366107
[(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate
CID 162716378
(2R,3S,4R,5R)-3,5-dihydroxy-1-morpholin-4-yl-2,4,6-tris(phenylmethoxy)hexan-1-one
CID 139366264
2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
CID 14373623
(2R)-1-morpholin-4-yl-2-phenylmethoxypropan-1-one
CID 165346158
(2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one
CID 95346465
(2R)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one
CID 95346467

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one?
The IUPAC name of (2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one (CID 170080937) is (2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one.
What is the SMILES notation for (2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one?
The canonical SMILES for (2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one is C[C@@H](O)[C@](O)(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)N1CCN(C(C)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one?
The InChIKey is VNLBKRFVXRHETO-MIJOQCCFSA-N. The full InChI is InChI=1S/C54H60N2O7/c1-42(57)54(59,41-60-37-43-21-9-3-10-22-43)51(63-40-46-27-15-6-16-28-46)49(61-38-44-23-11-4-12-24-44)50(62-39-45-25-13-5-14-26-45)52(58)55-33-35-56(36-34-55)53(2,47-29-17-7-18-30-47)48-31-19-8-20-32-48/h3-32,42,49-51,57,59H,33-41H2,1-2H3/t42-,49-,50-,51+,54-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one?
(2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one has a molecular weight of 849.08 g/mol, XLogP of 8.18, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one is sourced from PubChem (CID 170080937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).