(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

C27H53NO10 — CID 54763866

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

(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 (PubChem CID 54763866) has the molecular formula C27H53NO10 and a molecular weight of 551.72 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.

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
• PubChem CID: 54763866
• Molecular Formula: C27H53NO10
• Molecular Weight: 551.72 g/mol
• Exact Mass: 551.37
• 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
• SMILES: 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/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/t19-,20+,21-,22-,23-,24+,25-,26-,27+/m1/s1
• InChIKey: GRBOXIROCNZXKZ-NVFCEFMBSA-N
• XLogP: -0.05
• TPSA: 181.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	551.72
LogP ≤ 5	-0.05
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?

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 (CID 54763866) 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.

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?

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 is 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?

The InChIKey is GRBOXIROCNZXKZ-NVFCEFMBSA-N. The full InChI is InChI=1S/C27H53NO10/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/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?

(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 has a molecular weight of 551.72 g/mol, XLogP of -0.05, 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 is sourced from PubChem (CID 54763866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).