(3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol

C32H46N3O5- — CID 162791391

IUPAC(3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol
SMILESCCCCCCC[C@H](O)C[C@H](O)CCc1ccc(O)c(O[C@H](CO)C[C@H](Cc2ccc[n-]2)c2ccnc(N)c2)c1
InChIInChI=1S/C32H46N3O5/c1-2-3-4-5-6-9-27(37)21-28(38)12-10-23-11-13-30(39)31(17-23)40-29(22-36)19-25(18-26-8-7-15-34-26)24-14-16-35-32(33)20-24/h7-8,11,13-17,20,25,27-29,36-39H,2-6,9-10,12,18-19,21-22H2,1H3,(H2,33,35)/q-1/t25-,27-,28+,29-/m0/s1
InChIKeyICPHZHBISDLWPC-QOEIGGFQSA-N
MW552.74 g/mol
LogP4.89
Rot. Bonds19

About (3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol

(3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol (PubChem CID 162791391) has the molecular formula C32H46N3O5- and a molecular weight of 552.74 g/mol. Its IUPAC name is (3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol.

Molecular Properties

Compound Name(3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol
PubChem CID162791391
Molecular FormulaC32H46N3O5-
Molecular Weight552.74 g/mol
Exact Mass552.34
IUPAC Name(3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol
SMILESCCCCCCC[C@H](O)C[C@H](O)CCc1ccc(O)c(O[C@H](CO)C[C@H](Cc2ccc[n-]2)c2ccnc(N)c2)c1
InChIInChI=1S/C32H46N3O5/c1-2-3-4-5-6-9-27(37)21-28(38)12-10-23-11-13-30(39)31(17-23)40-29(22-36)19-25(18-26-8-7-15-34-26)24-14-16-35-32(33)20-24/h7-8,11,13-17,20,25,27-29,36-39H,2-6,9-10,12,18-19,21-22H2,1H3,(H2,33,35)/q-1/t25-,27-,28+,29-/m0/s1
InChIKeyICPHZHBISDLWPC-QOEIGGFQSA-N
XLogP4.89
TPSA143.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.74
LogP ≤ 54.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol?
The IUPAC name of (3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol (CID 162791391) is (3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol.
What is the SMILES notation for (3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol?
The canonical SMILES for (3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol is CCCCCCC[C@H](O)C[C@H](O)CCc1ccc(O)c(O[C@H](CO)C[C@H](Cc2ccc[n-]2)c2ccnc(N)c2)c1.
What is the InChIKey of (3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol?
The InChIKey is ICPHZHBISDLWPC-QOEIGGFQSA-N. The full InChI is InChI=1S/C32H46N3O5/c1-2-3-4-5-6-9-27(37)21-28(38)12-10-23-11-13-30(39)31(17-23)40-29(22-36)19-25(18-26-8-7-15-34-26)24-14-16-35-32(33)20-24/h7-8,11,13-17,20,25,27-29,36-39H,2-6,9-10,12,18-19,21-22H2,1H3,(H2,33,35)/q-1/t25-,27-,28+,29-/m0/s1.
What are the key properties of (3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol?
(3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol has a molecular weight of 552.74 g/mol, XLogP of 4.89, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol is sourced from PubChem (CID 162791391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).