(2S,3R,4S,5S,6R)-2-[15-[(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl]oxypentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride

C27H54ClNO10 — CID 54763865

About (2S,3R,4S,5S,6R)-2-[15-[(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl]oxypentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride

(2S,3R,4S,5S,6R)-2-[15-[(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl]oxypentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride (PubChem CID 54763865) has the molecular formula C27H54ClNO10 and a molecular weight of 588.18 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[15-[(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl]oxypentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[15-[(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl]oxypentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride
• PubChem CID: 54763865
• Molecular Formula: C27H54ClNO10
• Molecular Weight: 588.18 g/mol
• Exact Mass: 587.34
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[15-[(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl]oxypentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride
• SMILES: Cl.OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H53NO10.ClH/c29-17-19-26(22(32)20(31)16-28-19)36-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-37-27-25(35)24(34)23(33)21(18-30)38-27;/h19-35H,1-18H2;1H/t19-,20+,21-,22-,23-,24+,25-,26-,27+;/m1./s1
• InChIKey: JSNJTOPFTWOTMV-XSPXNUQXSA-N
• XLogP: 0.37
• TPSA: 181.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.18
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[15-[(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl]oxypentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[15-[(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl]oxypentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride (CID 54763865) is (2S,3R,4S,5S,6R)-2-[15-[(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl]oxypentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[15-[(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl]oxypentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[15-[(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl]oxypentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride is Cl.OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[15-[(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl]oxypentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride?

The InChIKey is JSNJTOPFTWOTMV-XSPXNUQXSA-N. The full InChI is InChI=1S/C27H53NO10.ClH/c29-17-19-26(22(32)20(31)16-28-19)36-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-37-27-25(35)24(34)23(33)21(18-30)38-27;/h19-35H,1-18H2;1H/t19-,20+,21-,22-,23-,24+,25-,26-,27+;/m1./s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[15-[(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl]oxypentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride?

(2S,3R,4S,5S,6R)-2-[15-[(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl]oxypentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride has a molecular weight of 588.18 g/mol, XLogP of 0.37, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[15-[(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl]oxypentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride is sourced from PubChem (CID 54763865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).