(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol

C26H33NO5 — CID 118719900

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1cc2ccccc2c2ccccc12
InChIInChI=1S/C26H33NO5/c28-16-23-25(30)26(31)24(29)15-27(23)12-6-1-7-13-32-17-19-14-18-8-2-3-9-20(18)22-11-5-4-10-21(19)22/h2-5,8-11,14,23-26,28-31H,1,6-7,12-13,15-17H2/t23-,24-,25+,26+/m0/s1
InChIKeyULWVXKHMHFFLQL-QEGGNFSNSA-N
MW439.55 g/mol
LogP2.44
Rot. Bonds9

About (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol (PubChem CID 118719900) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol
PubChem CID118719900
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1cc2ccccc2c2ccccc12
InChIInChI=1S/C26H33NO5/c28-16-23-25(30)26(31)24(29)15-27(23)12-6-1-7-13-32-17-19-14-18-8-2-3-9-20(18)22-11-5-4-10-21(19)22/h2-5,8-11,14,23-26,28-31H,1,6-7,12-13,15-17H2/t23-,24-,25+,26+/m0/s1
InChIKeyULWVXKHMHFFLQL-QEGGNFSNSA-N
XLogP2.44
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol (CID 118719900) is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol is OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1cc2ccccc2c2ccccc12.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol?
The InChIKey is ULWVXKHMHFFLQL-QEGGNFSNSA-N. The full InChI is InChI=1S/C26H33NO5/c28-16-23-25(30)26(31)24(29)15-27(23)12-6-1-7-13-32-17-19-14-18-8-2-3-9-20(18)22-11-5-4-10-21(19)22/h2-5,8-11,14,23-26,28-31H,1,6-7,12-13,15-17H2/t23-,24-,25+,26+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol?
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol has a molecular weight of 439.55 g/mol, XLogP of 2.44, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol is sourced from PubChem (CID 118719900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).