3,4,5-trihydroxy-6-[4-[[(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropoxy]methyl]triazol-1-yl]oxane-2-carboxylic acid

C48H78N8O13 — CID 176763365

About 3,4,5-trihydroxy-6-[4-[[(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropoxy]methyl]triazol-1-yl]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[4-[[(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropoxy]methyl]triazol-1-yl]oxane-2-carboxylic acid (PubChem CID 176763365) has the molecular formula C48H78N8O13 and a molecular weight of 975.19 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[4-[[(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropoxy]methyl]triazol-1-yl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-6-[4-[[(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropoxy]methyl]triazol-1-yl]oxane-2-carboxylic acid
• PubChem CID: 176763365
• Molecular Formula: C48H78N8O13
• Molecular Weight: 975.19 g/mol
• Exact Mass: 974.57
• IUPAC Name: 3,4,5-trihydroxy-6-[4-[[(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropoxy]methyl]triazol-1-yl]oxane-2-carboxylic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](OCc1cn(C2OC(C(=O)O)C(O)C(O)C2O)nn1)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C48H78N8O13/c1-13-27(6)37(54(10)46(63)36(26(4)5)51-45(62)35(49-9)25(2)3)33(66-11)22-34(57)55-21-17-20-32(55)41(67-12)28(7)44(61)50-29(8)42(30-18-15-14-16-19-30)68-24-31-23-56(53-52-31)47-40(60)38(58)39(59)43(69-47)48(64)65/h14-16,18-19,23,25-29,32-33,35-43,47,49,58-60H,13,17,20-22,24H2,1-12H3,(H,50,61)(H,51,62)(H,64,65)/t27-,28+,29+,32-,33+,35-,36-,37-,38?,39?,40?,41+,42+,43?,47?/m0/s1
• InChIKey: QOUSZHWETQQMBY-AHPHWAEWSA-N
• XLogP: 1.41
• TPSA: 276.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.19
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[4-[[(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropoxy]methyl]triazol-1-yl]oxane-2-carboxylic acid?

The IUPAC name of 3,4,5-trihydroxy-6-[4-[[(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropoxy]methyl]triazol-1-yl]oxane-2-carboxylic acid (CID 176763365) is 3,4,5-trihydroxy-6-[4-[[(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropoxy]methyl]triazol-1-yl]oxane-2-carboxylic acid.

What is the SMILES notation for 3,4,5-trihydroxy-6-[4-[[(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropoxy]methyl]triazol-1-yl]oxane-2-carboxylic acid?

The canonical SMILES for 3,4,5-trihydroxy-6-[4-[[(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropoxy]methyl]triazol-1-yl]oxane-2-carboxylic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](OCc1cn(C2OC(C(=O)O)C(O)C(O)C2O)nn1)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C.

What is the InChIKey of 3,4,5-trihydroxy-6-[4-[[(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropoxy]methyl]triazol-1-yl]oxane-2-carboxylic acid?

The InChIKey is QOUSZHWETQQMBY-AHPHWAEWSA-N. The full InChI is InChI=1S/C48H78N8O13/c1-13-27(6)37(54(10)46(63)36(26(4)5)51-45(62)35(49-9)25(2)3)33(66-11)22-34(57)55-21-17-20-32(55)41(67-12)28(7)44(61)50-29(8)42(30-18-15-14-16-19-30)68-24-31-23-56(53-52-31)47-40(60)38(58)39(59)43(69-47)48(64)65/h14-16,18-19,23,25-29,32-33,35-43,47,49,58-60H,13,17,20-22,24H2,1-12H3,(H,50,61)(H,51,62)(H,64,65)/t27-,28+,29+,32-,33+,35-,36-,37-,38?,39?,40?,41+,42+,43?,47?/m0/s1.

What are the key properties of 3,4,5-trihydroxy-6-[4-[[(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropoxy]methyl]triazol-1-yl]oxane-2-carboxylic acid?

3,4,5-trihydroxy-6-[4-[[(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropoxy]methyl]triazol-1-yl]oxane-2-carboxylic acid has a molecular weight of 975.19 g/mol, XLogP of 1.41, 25 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-6-[4-[[(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropoxy]methyl]triazol-1-yl]oxane-2-carboxylic acid is sourced from PubChem (CID 176763365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).