(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C30H54O13 — CID 71472109

About (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 71472109) has the molecular formula C30H54O13 and a molecular weight of 622.75 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 71472109
• Molecular Formula: C30H54O13
• Molecular Weight: 622.75 g/mol
• Exact Mass: 622.36
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C30H54O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-40-29-23(35)21(33)24(26(43-29)28(38)39)41-30-22(34)19(31)20(32)25(42-30)27(36)37/h19-26,29-35H,2-18H2,1H3,(H,36,37)(H,38,39)/t19-,20-,21+,22+,23+,24+,25-,26-,29+,30+/m0/s1
• InChIKey: FJSZIEIVRLPGSL-CXWZKQDGSA-N
• XLogP: 2.07
• TPSA: 212.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.75
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	7
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,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 71472109) is (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is FJSZIEIVRLPGSL-CXWZKQDGSA-N. The full InChI is InChI=1S/C30H54O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-40-29-23(35)21(33)24(26(43-29)28(38)39)41-30-22(34)19(31)20(32)25(42-30)27(36)37/h19-26,29-35H,2-18H2,1H3,(H,36,37)(H,38,39)/t19-,20-,21+,22+,23+,24+,25-,26-,29+,30+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 622.75 g/mol, XLogP of 2.07, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71472109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).