[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate

C32H60O12 — CID 11377187

About [(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate

[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate (PubChem CID 11377187) has the molecular formula C32H60O12 and a molecular weight of 636.82 g/mol. Its IUPAC name is [(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate.

Molecular Properties

• Compound Name: [(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
• PubChem CID: 11377187
• Molecular Formula: C32H60O12
• Molecular Weight: 636.82 g/mol
• Exact Mass: 636.41
• IUPAC Name: [(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C32H60O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(34)43-30-27(39)25(37)26(38)28(40)31(30)44-32-29(41)24(36)23(35)21(20-33)42-32/h21,23-33,35-41H,2-20H2,1H3/t21-,23-,24+,25+,26+,27-,28-,29+,30-,31+,32+/m1/s1
• InChIKey: WTFWLQSLGMCEJJ-WDRICHBNSA-N
• XLogP: 1.58
• TPSA: 206.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.82
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate?

The IUPAC name of [(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate (CID 11377187) is [(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate.

What is the SMILES notation for [(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate?

The canonical SMILES for [(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate?

The InChIKey is WTFWLQSLGMCEJJ-WDRICHBNSA-N. The full InChI is InChI=1S/C32H60O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(34)43-30-27(39)25(37)26(38)28(40)31(30)44-32-29(41)24(36)23(35)21(20-33)42-32/h21,23-33,35-41H,2-20H2,1H3/t21-,23-,24+,25+,26+,27-,28-,29+,30-,31+,32+/m1/s1.

What are the key properties of [(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate?

[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate has a molecular weight of 636.82 g/mol, XLogP of 1.58, 22 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate is sourced from PubChem (CID 11377187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).