(2S)-2-[5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[5-iodo-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid

C35H51IO14 — CID 152948601

About (2S)-2-[5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[5-iodo-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[5-iodo-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 152948601) has the molecular formula C35H51IO14 and a molecular weight of 822.68 g/mol. Its IUPAC name is (2S)-2-[5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[5-iodo-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[5-iodo-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 152948601
• Molecular Formula: C35H51IO14
• Molecular Weight: 822.68 g/mol
• Exact Mass: 822.23
• IUPAC Name: (2S)-2-[5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[5-iodo-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: CC1CC(I)CC(OC2OC(CO)C(O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C1OC1OC(C)C(O)C(O)C1O
• InChI: InChI=1S/C35H51IO14/c1-17-13-21(36)15-22(29(17)50-34-28(41)27(40)25(38)18(2)45-34)47-35-31(49-33(44)20-11-7-4-8-12-20)30(26(39)24(16-37)48-35)46-23(32(42)43)14-19-9-5-3-6-10-19/h4,7-8,11-12,17-19,21-31,34-35,37-41H,3,5-6,9-10,13-16H2,1-2H3,(H,42,43)/t17?,18?,21?,22?,23-,24?,25?,26?,27?,28?,29?,30?,31?,34?,35?/m0/s1
• InChIKey: UOGAWHKSEBCGSK-DYEQHZMJSA-N
• XLogP: 1.93
• TPSA: 210.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.68
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[5-iodo-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[5-iodo-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 152948601) is (2S)-2-[5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[5-iodo-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[5-iodo-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[5-iodo-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid is CC1CC(I)CC(OC2OC(CO)C(O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C1OC1OC(C)C(O)C(O)C1O.

What is the InChIKey of (2S)-2-[5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[5-iodo-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is UOGAWHKSEBCGSK-DYEQHZMJSA-N. The full InChI is InChI=1S/C35H51IO14/c1-17-13-21(36)15-22(29(17)50-34-28(41)27(40)25(38)18(2)45-34)47-35-31(49-33(44)20-11-7-4-8-12-20)30(26(39)24(16-37)48-35)46-23(32(42)43)14-19-9-5-3-6-10-19/h4,7-8,11-12,17-19,21-31,34-35,37-41H,3,5-6,9-10,13-16H2,1-2H3,(H,42,43)/t17?,18?,21?,22?,23-,24?,25?,26?,27?,28?,29?,30?,31?,34?,35?/m0/s1.

What are the key properties of (2S)-2-[5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[5-iodo-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[5-iodo-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 822.68 g/mol, XLogP of 1.93, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[5-iodo-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 152948601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).