(2S,4S,6S)-6-[4-(acetyloxymethyl)-2-[[1-[4-[[3-[2-[[5-(acetyloxymethyl)-2-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxybenzoyl]amino]-2-methylpropoxy]-3-methylbutyl]-(3-methylbutanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

C55H81N3O19 — CID 167162990

About (2S,4S,6S)-6-[4-(acetyloxymethyl)-2-[[1-[4-[[3-[2-[[5-(acetyloxymethyl)-2-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxybenzoyl]amino]-2-methylpropoxy]-3-methylbutyl]-(3-methylbutanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

(2S,4S,6S)-6-[4-(acetyloxymethyl)-2-[[1-[4-[[3-[2-[[5-(acetyloxymethyl)-2-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxybenzoyl]amino]-2-methylpropoxy]-3-methylbutyl]-(3-methylbutanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 167162990) has the molecular formula C55H81N3O19 and a molecular weight of 1088.25 g/mol. Its IUPAC name is (2S,4S,6S)-6-[4-(acetyloxymethyl)-2-[[1-[4-[[3-[2-[[5-(acetyloxymethyl)-2-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxybenzoyl]amino]-2-methylpropoxy]-3-methylbutyl]-(3-methylbutanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,6S)-6-[4-(acetyloxymethyl)-2-[[1-[4-[[3-[2-[[5-(acetyloxymethyl)-2-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxybenzoyl]amino]-2-methylpropoxy]-3-methylbutyl]-(3-methylbutanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 167162990
• Molecular Formula: C55H81N3O19
• Molecular Weight: 1088.25 g/mol
• Exact Mass: 1087.55
• IUPAC Name: (2S,4S,6S)-6-[4-(acetyloxymethyl)-2-[[1-[4-[[3-[2-[[5-(acetyloxymethyl)-2-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxybenzoyl]amino]-2-methylpropoxy]-3-methylbutyl]-(3-methylbutanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)OCc1ccc(O[C@H]2C[C@@H](O)C[C@@H](C(=O)O)O2)c(C(=O)NC(C)(C)COC(C)(C)CCN(CCC(C)(C)OCC(C)(C)NC(=O)c2cc(COC(C)=O)ccc2O[C@H]2C[C@@H](O)C[C@@H](C(=O)O)O2)C(=O)CC(C)C)c1
• InChI: InChI=1S/C55H81N3O19/c1-32(2)21-45(63)58(19-17-54(9,10)72-30-52(5,6)56-48(64)39-22-35(28-70-33(3)59)13-15-41(39)74-46-26-37(61)24-43(76-46)50(66)67)20-18-55(11,12)73-31-53(7,8)57-49(65)40-23-36(29-71-34(4)60)14-16-42(40)75-47-27-38(62)25-44(77-47)51(68)69/h13-16,22-23,32,37-38,43-44,46-47,61-62H,17-21,24-31H2,1-12H3,(H,56,64)(H,57,65)(H,66,67)(H,68,69)/t37-,38-,43-,44-,46+,47+/m0/s1
• InChIKey: ZYDVRAAQSIBBQD-KHZARDTGSA-N
• XLogP: 5.43
• TPSA: 301.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1088.25
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-6-[4-(acetyloxymethyl)-2-[[1-[4-[[3-[2-[[5-(acetyloxymethyl)-2-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxybenzoyl]amino]-2-methylpropoxy]-3-methylbutyl]-(3-methylbutanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,4S,6S)-6-[4-(acetyloxymethyl)-2-[[1-[4-[[3-[2-[[5-(acetyloxymethyl)-2-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxybenzoyl]amino]-2-methylpropoxy]-3-methylbutyl]-(3-methylbutanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 167162990) is (2S,4S,6S)-6-[4-(acetyloxymethyl)-2-[[1-[4-[[3-[2-[[5-(acetyloxymethyl)-2-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxybenzoyl]amino]-2-methylpropoxy]-3-methylbutyl]-(3-methylbutanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,6S)-6-[4-(acetyloxymethyl)-2-[[1-[4-[[3-[2-[[5-(acetyloxymethyl)-2-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxybenzoyl]amino]-2-methylpropoxy]-3-methylbutyl]-(3-methylbutanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,6S)-6-[4-(acetyloxymethyl)-2-[[1-[4-[[3-[2-[[5-(acetyloxymethyl)-2-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxybenzoyl]amino]-2-methylpropoxy]-3-methylbutyl]-(3-methylbutanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is CC(=O)OCc1ccc(O[C@H]2C[C@@H](O)C[C@@H](C(=O)O)O2)c(C(=O)NC(C)(C)COC(C)(C)CCN(CCC(C)(C)OCC(C)(C)NC(=O)c2cc(COC(C)=O)ccc2O[C@H]2C[C@@H](O)C[C@@H](C(=O)O)O2)C(=O)CC(C)C)c1.

What is the InChIKey of (2S,4S,6S)-6-[4-(acetyloxymethyl)-2-[[1-[4-[[3-[2-[[5-(acetyloxymethyl)-2-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxybenzoyl]amino]-2-methylpropoxy]-3-methylbutyl]-(3-methylbutanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is ZYDVRAAQSIBBQD-KHZARDTGSA-N. The full InChI is InChI=1S/C55H81N3O19/c1-32(2)21-45(63)58(19-17-54(9,10)72-30-52(5,6)56-48(64)39-22-35(28-70-33(3)59)13-15-41(39)74-46-26-37(61)24-43(76-46)50(66)67)20-18-55(11,12)73-31-53(7,8)57-49(65)40-23-36(29-71-34(4)60)14-16-42(40)75-47-27-38(62)25-44(77-47)51(68)69/h13-16,22-23,32,37-38,43-44,46-47,61-62H,17-21,24-31H2,1-12H3,(H,56,64)(H,57,65)(H,66,67)(H,68,69)/t37-,38-,43-,44-,46+,47+/m0/s1.

What are the key properties of (2S,4S,6S)-6-[4-(acetyloxymethyl)-2-[[1-[4-[[3-[2-[[5-(acetyloxymethyl)-2-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxybenzoyl]amino]-2-methylpropoxy]-3-methylbutyl]-(3-methylbutanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

(2S,4S,6S)-6-[4-(acetyloxymethyl)-2-[[1-[4-[[3-[2-[[5-(acetyloxymethyl)-2-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxybenzoyl]amino]-2-methylpropoxy]-3-methylbutyl]-(3-methylbutanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1088.25 g/mol, XLogP of 5.43, 28 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,6S)-6-[4-(acetyloxymethyl)-2-[[1-[4-[[3-[2-[[5-(acetyloxymethyl)-2-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxybenzoyl]amino]-2-methylpropoxy]-3-methylbutyl]-(3-methylbutanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 167162990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).