(2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]hexanoate

C24H38N2O16 — CID 123181274

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]hexanoate
SMILESO=C(CCCCC(=O)On1c(O)ccc1O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H38N2O16/c27-9-11-17(32)19(34)22(37)24(40-11)39-10-12-18(33)20(35)21(36)23(41-12)38-8-7-25-13(28)3-1-2-4-16(31)42-26-14(29)5-6-15(26)30/h5-6,11-12,17-24,27,29-30,32-37H,1-4,7-10H2,(H,25,28)/t11-,12-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1
InChIKeyPCTSCUBAWFADHU-XEPAAGJLSA-N
MW610.57 g/mol
LogP-4.83
Rot. Bonds14

About (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]hexanoate (PubChem CID 123181274) has the molecular formula C24H38N2O16 and a molecular weight of 610.57 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]hexanoate
PubChem CID123181274
Molecular FormulaC24H38N2O16
Molecular Weight610.57 g/mol
Exact Mass610.22
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]hexanoate
SMILESO=C(CCCCC(=O)On1c(O)ccc1O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H38N2O16/c27-9-11-17(32)19(34)22(37)24(40-11)39-10-12-18(33)20(35)21(36)23(41-12)38-8-7-25-13(28)3-1-2-4-16(31)42-26-14(29)5-6-15(26)30/h5-6,11-12,17-24,27,29-30,32-37H,1-4,7-10H2,(H,25,28)/t11-,12-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1
InChIKeyPCTSCUBAWFADHU-XEPAAGJLSA-N
XLogP-4.83
TPSA279.32 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.57
LogP ≤ 5-4.83
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]hexanoate (CID 123181274) is (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]hexanoate is O=C(CCCCC(=O)On1c(O)ccc1O)NCCO[C@H]1O[C@H](CO[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-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]hexanoate?
The InChIKey is PCTSCUBAWFADHU-XEPAAGJLSA-N. The full InChI is InChI=1S/C24H38N2O16/c27-9-11-17(32)19(34)22(37)24(40-11)39-10-12-18(33)20(35)21(36)23(41-12)38-8-7-25-13(28)3-1-2-4-16(31)42-26-14(29)5-6-15(26)30/h5-6,11-12,17-24,27,29-30,32-37H,1-4,7-10H2,(H,25,28)/t11-,12-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]hexanoate has a molecular weight of 610.57 g/mol, XLogP of -4.83, 14 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]hexanoate is sourced from PubChem (CID 123181274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).