5-O-(2-hydroxyethyl) 3-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1,5-dimethylheptane-1,3,5-tricarboxylate

C37H60N2O18S4 — CID 121403698

IUPAC5-O-(2-hydroxyethyl) 3-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1,5-dimethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(CC(C)C(=O)OCCSSCCNC(=O)[C@H](O)[C@@H](O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)C(=O)OCCSSc1ccccn1)C(=O)OCCO
InChIInChI=1S/C37H60N2O18S4/c1-4-37(3,36(52)55-11-10-40)18-22(34(51)54-13-16-60-61-25-7-5-6-8-38-25)17-21(2)33(50)53-12-15-59-58-14-9-39-32(49)29(47)28(46)31(23(43)19-41)57-35-30(48)27(45)26(44)24(20-42)56-35/h5-8,21-24,26-31,35,40-48H,4,9-20H2,1-3H3,(H,39,49)/t21?,22?,23-,24-,26+,27+,28-,29-,30-,31?,35+,37?/m1/s1
InChIKeyUGIWZFOLQRGJAJ-MMPXUKOBSA-N
MW949.15 g/mol
LogP-1.35
Rot. Bonds30

About 5-O-(2-hydroxyethyl) 3-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1,5-dimethylheptane-1,3,5-tricarboxylate

5-O-(2-hydroxyethyl) 3-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1,5-dimethylheptane-1,3,5-tricarboxylate (PubChem CID 121403698) has the molecular formula C37H60N2O18S4 and a molecular weight of 949.15 g/mol. Its IUPAC name is 5-O-(2-hydroxyethyl) 3-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1,5-dimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-(2-hydroxyethyl) 3-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1,5-dimethylheptane-1,3,5-tricarboxylate
PubChem CID121403698
Molecular FormulaC37H60N2O18S4
Molecular Weight949.15 g/mol
Exact Mass948.27
IUPAC Name5-O-(2-hydroxyethyl) 3-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1,5-dimethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(CC(C)C(=O)OCCSSCCNC(=O)[C@H](O)[C@@H](O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)C(=O)OCCSSc1ccccn1)C(=O)OCCO
InChIInChI=1S/C37H60N2O18S4/c1-4-37(3,36(52)55-11-10-40)18-22(34(51)54-13-16-60-61-25-7-5-6-8-38-25)17-21(2)33(50)53-12-15-59-58-14-9-39-32(49)29(47)28(46)31(23(43)19-41)57-35-30(48)27(45)26(44)24(20-42)56-35/h5-8,21-24,26-31,35,40-48H,4,9-20H2,1-3H3,(H,39,49)/t21?,22?,23-,24-,26+,27+,28-,29-,30-,31?,35+,37?/m1/s1
InChIKeyUGIWZFOLQRGJAJ-MMPXUKOBSA-N
XLogP-1.35
TPSA321.42 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.15
LogP ≤ 5-1.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 5-O-(2-hydroxyethyl) 3-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1,5-dimethylheptane-1,3,5-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-(2-hydroxyethyl) 3-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1,5-dimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-(2-hydroxyethyl) 3-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1,5-dimethylheptane-1,3,5-tricarboxylate (CID 121403698) is 5-O-(2-hydroxyethyl) 3-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1,5-dimethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-(2-hydroxyethyl) 3-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1,5-dimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-(2-hydroxyethyl) 3-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1,5-dimethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(CC(C)C(=O)OCCSSCCNC(=O)[C@H](O)[C@@H](O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)C(=O)OCCSSc1ccccn1)C(=O)OCCO.
What is the InChIKey of 5-O-(2-hydroxyethyl) 3-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1,5-dimethylheptane-1,3,5-tricarboxylate?
The InChIKey is UGIWZFOLQRGJAJ-MMPXUKOBSA-N. The full InChI is InChI=1S/C37H60N2O18S4/c1-4-37(3,36(52)55-11-10-40)18-22(34(51)54-13-16-60-61-25-7-5-6-8-38-25)17-21(2)33(50)53-12-15-59-58-14-9-39-32(49)29(47)28(46)31(23(43)19-41)57-35-30(48)27(45)26(44)24(20-42)56-35/h5-8,21-24,26-31,35,40-48H,4,9-20H2,1-3H3,(H,39,49)/t21?,22?,23-,24-,26+,27+,28-,29-,30-,31?,35+,37?/m1/s1.
What are the key properties of 5-O-(2-hydroxyethyl) 3-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1,5-dimethylheptane-1,3,5-tricarboxylate?
5-O-(2-hydroxyethyl) 3-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1,5-dimethylheptane-1,3,5-tricarboxylate has a molecular weight of 949.15 g/mol, XLogP of -1.35, 30 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-hydroxyethyl) 3-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1,5-dimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 121403698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).