(2,5-dihydroxypyrrol-1-yl) 6-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanoate

C27H46N2O14 — CID 123654626

About (2,5-dihydroxypyrrol-1-yl) 6-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanoate (PubChem CID 123654626) has the molecular formula C27H46N2O14 and a molecular weight of 622.67 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 6-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanoate
• PubChem CID: 123654626
• Molecular Formula: C27H46N2O14
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.29
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 6-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanoate
• SMILES: C[C@@H]1O[C@@H](CCCN(CCCCCC(=O)On2c(O)ccc2O)CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C27H46N2O14/c1-15-21(34)24(37)22(35)16(41-15)6-5-11-28(12-13-40-27-26(39)25(38)23(36)17(14-30)42-27)10-4-2-3-7-20(33)43-29-18(31)8-9-19(29)32/h8-9,15-17,21-27,30-32,34-39H,2-7,10-14H2,1H3/t15-,16-,17+,21+,22+,23+,24+,25-,26-,27+/m0/s1
• InChIKey: UOXCYPOTSCKYPF-GERNWACVSA-N
• XLogP: -2.82
• TPSA: 244.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanoate (CID 123654626) is (2,5-dihydroxypyrrol-1-yl) 6-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanoate is C[C@@H]1O[C@@H](CCCN(CCCCCC(=O)On2c(O)ccc2O)CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanoate?

The InChIKey is UOXCYPOTSCKYPF-GERNWACVSA-N. The full InChI is InChI=1S/C27H46N2O14/c1-15-21(34)24(37)22(35)16(41-15)6-5-11-28(12-13-40-27-26(39)25(38)23(36)17(14-30)42-27)10-4-2-3-7-20(33)43-29-18(31)8-9-19(29)32/h8-9,15-17,21-27,30-32,34-39H,2-7,10-14H2,1H3/t15-,16-,17+,21+,22+,23+,24+,25-,26-,27+/m0/s1.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanoate?

(2,5-dihydroxypyrrol-1-yl) 6-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanoate has a molecular weight of 622.67 g/mol, XLogP of -2.82, 16 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 6-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanoate is sourced from PubChem (CID 123654626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).