(2S,3S,4R,5R,6S)-6-[2-[2-[[[(3S)-3,4-dihydroxybutyl]-[2-[(3,5,7-trimethyl-1-adamantyl)oxy]ethyl]carbamoyl]oxymethyl]-5-(2-methylpropanoylamino)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C39H60N2O12 — CID 146595025

About (2S,3S,4R,5R,6S)-6-[2-[2-[[[(3S)-3,4-dihydroxybutyl]-[2-[(3,5,7-trimethyl-1-adamantyl)oxy]ethyl]carbamoyl]oxymethyl]-5-(2-methylpropanoylamino)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[2-[2-[[[(3S)-3,4-dihydroxybutyl]-[2-[(3,5,7-trimethyl-1-adamantyl)oxy]ethyl]carbamoyl]oxymethyl]-5-(2-methylpropanoylamino)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 146595025) has the molecular formula C39H60N2O12 and a molecular weight of 748.91 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[2-[2-[[[(3S)-3,4-dihydroxybutyl]-[2-[(3,5,7-trimethyl-1-adamantyl)oxy]ethyl]carbamoyl]oxymethyl]-5-(2-methylpropanoylamino)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-6-[2-[2-[[[(3S)-3,4-dihydroxybutyl]-[2-[(3,5,7-trimethyl-1-adamantyl)oxy]ethyl]carbamoyl]oxymethyl]-5-(2-methylpropanoylamino)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 146595025
• Molecular Formula: C39H60N2O12
• Molecular Weight: 748.91 g/mol
• Exact Mass: 748.41
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[2-[2-[[[(3S)-3,4-dihydroxybutyl]-[2-[(3,5,7-trimethyl-1-adamantyl)oxy]ethyl]carbamoyl]oxymethyl]-5-(2-methylpropanoylamino)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)C(=O)Nc1ccc(COC(=O)N(CCOC23CC4(C)CC(C)(CC(C)(C4)C2)C3)CC[C@H](O)CO)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
• InChI: InChI=1S/C39H60N2O12/c1-23(2)33(47)40-26-8-6-25(24(14-26)7-9-28-29(44)30(45)31(46)32(53-28)34(48)49)16-51-35(50)41(11-10-27(43)15-42)12-13-52-39-20-36(3)17-37(4,21-39)19-38(5,18-36)22-39/h6,8,14,23,27-32,42-46H,7,9-13,15-22H2,1-5H3,(H,40,47)(H,48,49)/t27-,28-,29-,30+,31-,32-,36?,37?,38?,39?/m0/s1
• InChIKey: KGBBYIMNQUMHEM-XQNQBFAPSA-N
• XLogP: 2.99
• TPSA: 215.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.91
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[2-[[[(3S)-3,4-dihydroxybutyl]-[2-[(3,5,7-trimethyl-1-adamantyl)oxy]ethyl]carbamoyl]oxymethyl]-5-(2-methylpropanoylamino)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[2-[[[(3S)-3,4-dihydroxybutyl]-[2-[(3,5,7-trimethyl-1-adamantyl)oxy]ethyl]carbamoyl]oxymethyl]-5-(2-methylpropanoylamino)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 146595025) is (2S,3S,4R,5R,6S)-6-[2-[2-[[[(3S)-3,4-dihydroxybutyl]-[2-[(3,5,7-trimethyl-1-adamantyl)oxy]ethyl]carbamoyl]oxymethyl]-5-(2-methylpropanoylamino)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[2-[2-[[[(3S)-3,4-dihydroxybutyl]-[2-[(3,5,7-trimethyl-1-adamantyl)oxy]ethyl]carbamoyl]oxymethyl]-5-(2-methylpropanoylamino)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-6-[2-[2-[[[(3S)-3,4-dihydroxybutyl]-[2-[(3,5,7-trimethyl-1-adamantyl)oxy]ethyl]carbamoyl]oxymethyl]-5-(2-methylpropanoylamino)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)C(=O)Nc1ccc(COC(=O)N(CCOC23CC4(C)CC(C)(CC(C)(C4)C2)C3)CC[C@H](O)CO)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1.

What is the InChIKey of (2S,3S,4R,5R,6S)-6-[2-[2-[[[(3S)-3,4-dihydroxybutyl]-[2-[(3,5,7-trimethyl-1-adamantyl)oxy]ethyl]carbamoyl]oxymethyl]-5-(2-methylpropanoylamino)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is KGBBYIMNQUMHEM-XQNQBFAPSA-N. The full InChI is InChI=1S/C39H60N2O12/c1-23(2)33(47)40-26-8-6-25(24(14-26)7-9-28-29(44)30(45)31(46)32(53-28)34(48)49)16-51-35(50)41(11-10-27(43)15-42)12-13-52-39-20-36(3)17-37(4,21-39)19-38(5,18-36)22-39/h6,8,14,23,27-32,42-46H,7,9-13,15-22H2,1-5H3,(H,40,47)(H,48,49)/t27-,28-,29-,30+,31-,32-,36?,37?,38?,39?/m0/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[2-[2-[[[(3S)-3,4-dihydroxybutyl]-[2-[(3,5,7-trimethyl-1-adamantyl)oxy]ethyl]carbamoyl]oxymethyl]-5-(2-methylpropanoylamino)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-6-[2-[2-[[[(3S)-3,4-dihydroxybutyl]-[2-[(3,5,7-trimethyl-1-adamantyl)oxy]ethyl]carbamoyl]oxymethyl]-5-(2-methylpropanoylamino)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 748.91 g/mol, XLogP of 2.99, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-6-[2-[2-[[[(3S)-3,4-dihydroxybutyl]-[2-[(3,5,7-trimethyl-1-adamantyl)oxy]ethyl]carbamoyl]oxymethyl]-5-(2-methylpropanoylamino)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146595025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).