(1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol

C32H41NO5 — CID 11071398

IUPAC(1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol
SMILESCCCCN[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1CO
InChIInChI=1S/C32H41NO5/c1-2-3-19-33-28-27(20-34)30(36-21-24-13-7-4-8-14-24)32(38-23-26-17-11-6-12-18-26)31(29(28)35)37-22-25-15-9-5-10-16-25/h4-18,27-35H,2-3,19-23H2,1H3/t27-,28-,29+,30+,31-,32-/m0/s1
InChIKeyACRDGGQBZZKWSX-XPCOYVNDSA-N
MW519.68 g/mol
LogP4.48
Rot. Bonds14

About (1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol

(1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol (PubChem CID 11071398) has the molecular formula C32H41NO5 and a molecular weight of 519.68 g/mol. Its IUPAC name is (1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol
PubChem CID11071398
Molecular FormulaC32H41NO5
Molecular Weight519.68 g/mol
Exact Mass519.30
IUPAC Name(1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol
SMILESCCCCN[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1CO
InChIInChI=1S/C32H41NO5/c1-2-3-19-33-28-27(20-34)30(36-21-24-13-7-4-8-14-24)32(38-23-26-17-11-6-12-18-26)31(29(28)35)37-22-25-15-9-5-10-16-25/h4-18,27-35H,2-3,19-23H2,1H3/t27-,28-,29+,30+,31-,32-/m0/s1
InChIKeyACRDGGQBZZKWSX-XPCOYVNDSA-N
XLogP4.48
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,3R,4S,5S,6R)-4,5-bis(benzyloxy)-2-(hydroxymethyl)-7-azabicyclo[4.1.0]heptan-3-ol
CID 89599415
N-[(2S,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 10973631
(3S,4S,5R,6R,7R)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol
CID 134867184
(3R,4R,5R,6R,7R)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol
CID 134867185
(3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol
CID 134867186
(3R,4R,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol
CID 134867187
N-[(2R,3S,5S,6R)-1,4-dihydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-3-yl]acetamide
CID 134972945
(1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol
CID 139194129
[(2R)-but-3-en-2-yl]-[(E,3R,4R,5S,6S)-4,6-dihydroxy-1-phenyl-5,7-bis(phenylmethoxy)hept-1-en-3-yl]azanium chloride
CID 168328643
2,2,2-trifluoro-N-[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]acetamide
CID 23241394
(1R,2R,3R,4R,6S)-6-azido-2,3-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexan-1-ol
CID 11754611
2-[[5-Hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol
CID 14299814

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol?
The IUPAC name of (1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol (CID 11071398) is (1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol.
What is the SMILES notation for (1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol?
The canonical SMILES for (1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol is CCCCN[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1CO.
What is the InChIKey of (1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol?
The InChIKey is ACRDGGQBZZKWSX-XPCOYVNDSA-N. The full InChI is InChI=1S/C32H41NO5/c1-2-3-19-33-28-27(20-34)30(36-21-24-13-7-4-8-14-24)32(38-23-26-17-11-6-12-18-26)31(29(28)35)37-22-25-15-9-5-10-16-25/h4-18,27-35H,2-3,19-23H2,1H3/t27-,28-,29+,30+,31-,32-/m0/s1.
What are the key properties of (1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol?
(1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol has a molecular weight of 519.68 g/mol, XLogP of 4.48, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol is sourced from PubChem (CID 11071398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).