(2S)-2-[(2S,5S,6S)-3-acetamido-2-[(1R,2R)-3-(difluoromethyl)-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-cyclohexylpropanoic acid

C30H49F2NO12 — CID 121443047

About (2S)-2-[(2S,5S,6S)-3-acetamido-2-[(1R,2R)-3-(difluoromethyl)-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2S,5S,6S)-3-acetamido-2-[(1R,2R)-3-(difluoromethyl)-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 121443047) has the molecular formula C30H49F2NO12 and a molecular weight of 653.71 g/mol. Its IUPAC name is (2S)-2-[(2S,5S,6S)-3-acetamido-2-[(1R,2R)-3-(difluoromethyl)-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S,5S,6S)-3-acetamido-2-[(1R,2R)-3-(difluoromethyl)-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 121443047
• Molecular Formula: C30H49F2NO12
• Molecular Weight: 653.71 g/mol
• Exact Mass: 653.32
• IUPAC Name: (2S)-2-[(2S,5S,6S)-3-acetamido-2-[(1R,2R)-3-(difluoromethyl)-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: CC(=O)NC1C(O[C@@H](CC2CCCCC2)C(=O)O)[C@@H](O)[C@H](C)O[C@H]1O[C@@H]1CCCC(C(F)F)[C@H]1OC1O[C@@H](C)[C@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C30H49F2NO12/c1-13-21(35)23(37)24(38)30(42-13)45-25-17(27(31)32)10-7-11-18(25)44-29-20(33-15(3)34)26(22(36)14(2)41-29)43-19(28(39)40)12-16-8-5-4-6-9-16/h13-14,16-27,29-30,35-38H,4-12H2,1-3H3,(H,33,34)(H,39,40)/t13-,14-,17?,18+,19-,20?,21-,22-,23?,24-,25+,26?,29-,30?/m0/s1
• InChIKey: VJNVOEOBESXDHM-AHVHUWLRSA-N
• XLogP: 1.07
• TPSA: 193.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.71
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,5S,6S)-3-acetamido-2-[(1R,2R)-3-(difluoromethyl)-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[(2S,5S,6S)-3-acetamido-2-[(1R,2R)-3-(difluoromethyl)-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 121443047) is (2S)-2-[(2S,5S,6S)-3-acetamido-2-[(1R,2R)-3-(difluoromethyl)-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[(2S,5S,6S)-3-acetamido-2-[(1R,2R)-3-(difluoromethyl)-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[(2S,5S,6S)-3-acetamido-2-[(1R,2R)-3-(difluoromethyl)-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-cyclohexylpropanoic acid is CC(=O)NC1C(O[C@@H](CC2CCCCC2)C(=O)O)[C@@H](O)[C@H](C)O[C@H]1O[C@@H]1CCCC(C(F)F)[C@H]1OC1O[C@@H](C)[C@H](O)C(O)[C@@H]1O.

What is the InChIKey of (2S)-2-[(2S,5S,6S)-3-acetamido-2-[(1R,2R)-3-(difluoromethyl)-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is VJNVOEOBESXDHM-AHVHUWLRSA-N. The full InChI is InChI=1S/C30H49F2NO12/c1-13-21(35)23(37)24(38)30(42-13)45-25-17(27(31)32)10-7-11-18(25)44-29-20(33-15(3)34)26(22(36)14(2)41-29)43-19(28(39)40)12-16-8-5-4-6-9-16/h13-14,16-27,29-30,35-38H,4-12H2,1-3H3,(H,33,34)(H,39,40)/t13-,14-,17?,18+,19-,20?,21-,22-,23?,24-,25+,26?,29-,30?/m0/s1.

What are the key properties of (2S)-2-[(2S,5S,6S)-3-acetamido-2-[(1R,2R)-3-(difluoromethyl)-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[(2S,5S,6S)-3-acetamido-2-[(1R,2R)-3-(difluoromethyl)-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 653.71 g/mol, XLogP of 1.07, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S,5S,6S)-3-acetamido-2-[(1R,2R)-3-(difluoromethyl)-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 121443047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).