(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxynonadecanoyl]amino]icosoxy]oxane-2-carboxylic acid

C45H87NO10 — CID 11535143

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxynonadecanoyl]amino]icosoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxynonadecanoyl]amino]icosoxy]oxane-2-carboxylic acid (PubChem CID 11535143) has the molecular formula C45H87NO10 and a molecular weight of 802.19 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxynonadecanoyl]amino]icosoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxynonadecanoyl]amino]icosoxy]oxane-2-carboxylic acid
• PubChem CID: 11535143
• Molecular Formula: C45H87NO10
• Molecular Weight: 802.19 g/mol
• Exact Mass: 801.63
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxynonadecanoyl]amino]icosoxy]oxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H87NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(47)36(35-55-45-41(51)39(49)40(50)42(56-45)44(53)54)46-43(52)38(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-42,45,47-51H,3-35H2,1-2H3,(H,46,52)(H,53,54)/t36-,37+,38+,39-,40-,41+,42-,45-/m0/s1
• InChIKey: UCKDWANVYDOPEV-SVYNEFFASA-N
• XLogP: 8.62
• TPSA: 186.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.19
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxynonadecanoyl]amino]icosoxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxynonadecanoyl]amino]icosoxy]oxane-2-carboxylic acid (CID 11535143) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxynonadecanoyl]amino]icosoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxynonadecanoyl]amino]icosoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxynonadecanoyl]amino]icosoxy]oxane-2-carboxylic acid is CCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxynonadecanoyl]amino]icosoxy]oxane-2-carboxylic acid?

The InChIKey is UCKDWANVYDOPEV-SVYNEFFASA-N. The full InChI is InChI=1S/C45H87NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(47)36(35-55-45-41(51)39(49)40(50)42(56-45)44(53)54)46-43(52)38(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-42,45,47-51H,3-35H2,1-2H3,(H,46,52)(H,53,54)/t36-,37+,38+,39-,40-,41+,42-,45-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxynonadecanoyl]amino]icosoxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxynonadecanoyl]amino]icosoxy]oxane-2-carboxylic acid has a molecular weight of 802.19 g/mol, XLogP of 8.62, 39 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxynonadecanoyl]amino]icosoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 11535143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).