5-O-[2-(diethylcarbamoyldisulfanyl)ethyl] 3-O-(2-hydroxyethyl) 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 7-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-methylnonane-1,3,5,7-tetracarboxylate

C46H75N3O21S6 — CID 121403695

IUPAC5-O-[2-(diethylcarbamoyldisulfanyl)ethyl] 3-O-(2-hydroxyethyl) 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 7-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-methylnonane-1,3,5,7-tetracarboxylate
SMILESCCC(CC(CC(CC(C)C(=O)OCCSSc1ccccn1)C(=O)OCCO)C(=O)OCCSSC(=O)N(CC)CC)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
InChIInChI=1S/C46H75N3O21S6/c1-5-28(42(61)67-15-19-72-71-18-12-48-40(59)37(57)36(56)39(31(53)25-51)70-45-38(58)35(55)34(54)32(26-52)69-45)23-30(44(63)68-17-21-74-76-46(64)49(6-2)7-3)24-29(43(62)65-14-13-50)22-27(4)41(60)66-16-20-73-75-33-10-8-9-11-47-33/h8-11,27-32,34-39,45,50-58H,5-7,12-26H2,1-4H3,(H,48,59)/t27?,28?,29?,30?,31-,32-,34+,35+,36-,37-,38-,39?,45+/m1/s1
InChIKeyUHZLRRKASIUSRR-UAARXDOBSA-N
MW1198.51 g/mol
LogP0.65
Rot. Bonds39

About 5-O-[2-(diethylcarbamoyldisulfanyl)ethyl] 3-O-(2-hydroxyethyl) 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 7-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-methylnonane-1,3,5,7-tetracarboxylate

5-O-[2-(diethylcarbamoyldisulfanyl)ethyl] 3-O-(2-hydroxyethyl) 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 7-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-methylnonane-1,3,5,7-tetracarboxylate (PubChem CID 121403695) has the molecular formula C46H75N3O21S6 and a molecular weight of 1198.51 g/mol. Its IUPAC name is 5-O-[2-(diethylcarbamoyldisulfanyl)ethyl] 3-O-(2-hydroxyethyl) 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 7-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-methylnonane-1,3,5,7-tetracarboxylate.

Molecular Properties

Compound Name5-O-[2-(diethylcarbamoyldisulfanyl)ethyl] 3-O-(2-hydroxyethyl) 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 7-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-methylnonane-1,3,5,7-tetracarboxylate
PubChem CID121403695
Molecular FormulaC46H75N3O21S6
Molecular Weight1198.51 g/mol
Exact Mass1197.32
IUPAC Name5-O-[2-(diethylcarbamoyldisulfanyl)ethyl] 3-O-(2-hydroxyethyl) 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 7-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-methylnonane-1,3,5,7-tetracarboxylate
SMILESCCC(CC(CC(CC(C)C(=O)OCCSSc1ccccn1)C(=O)OCCO)C(=O)OCCSSC(=O)N(CC)CC)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
InChIInChI=1S/C46H75N3O21S6/c1-5-28(42(61)67-15-19-72-71-18-12-48-40(59)37(57)36(56)39(31(53)25-51)70-45-38(58)35(55)34(54)32(26-52)69-45)23-30(44(63)68-17-21-74-76-46(64)49(6-2)7-3)24-29(43(62)65-14-13-50)22-27(4)41(60)66-16-20-73-75-33-10-8-9-11-47-33/h8-11,27-32,34-39,45,50-58H,5-7,12-26H2,1-4H3,(H,48,59)/t27?,28?,29?,30?,31-,32-,34+,35+,36-,37-,38-,39?,45+/m1/s1
InChIKeyUHZLRRKASIUSRR-UAARXDOBSA-N
XLogP0.65
TPSA368.03 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds39
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.51
LogP ≤ 50.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-O-[2-(diethylcarbamoyldisulfanyl)ethyl] 3-O-(2-hydroxyethyl) 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 7-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-methylnonane-1,3,5,7-tetracarboxylate with MolForge

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Related Compounds

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
4-O-(2-hydroxyethyl) 2-O-[2-(pyridin-2-yldisulfanyl)ethyl] 6-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] 2,9-dimethyldecane-2,4,6-tricarboxylate
CID 121403694
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(2-hydroxyethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 101015734
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 77418109
N-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 59715556
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-[8-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]octyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 11765973
2-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate
CID 102037461
2-[[(2S,3R,4S,5S)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate
CID 102485278
N-dodecyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 85323955
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-nonadecyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 176616141
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-tetradecyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 102021980
(2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 142036976

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(diethylcarbamoyldisulfanyl)ethyl] 3-O-(2-hydroxyethyl) 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 7-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-methylnonane-1,3,5,7-tetracarboxylate?
The IUPAC name of 5-O-[2-(diethylcarbamoyldisulfanyl)ethyl] 3-O-(2-hydroxyethyl) 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 7-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-methylnonane-1,3,5,7-tetracarboxylate (CID 121403695) is 5-O-[2-(diethylcarbamoyldisulfanyl)ethyl] 3-O-(2-hydroxyethyl) 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 7-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-methylnonane-1,3,5,7-tetracarboxylate.
What is the SMILES notation for 5-O-[2-(diethylcarbamoyldisulfanyl)ethyl] 3-O-(2-hydroxyethyl) 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 7-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-methylnonane-1,3,5,7-tetracarboxylate?
The canonical SMILES for 5-O-[2-(diethylcarbamoyldisulfanyl)ethyl] 3-O-(2-hydroxyethyl) 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 7-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-methylnonane-1,3,5,7-tetracarboxylate is CCC(CC(CC(CC(C)C(=O)OCCSSc1ccccn1)C(=O)OCCO)C(=O)OCCSSC(=O)N(CC)CC)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.
What is the InChIKey of 5-O-[2-(diethylcarbamoyldisulfanyl)ethyl] 3-O-(2-hydroxyethyl) 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 7-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-methylnonane-1,3,5,7-tetracarboxylate?
The InChIKey is UHZLRRKASIUSRR-UAARXDOBSA-N. The full InChI is InChI=1S/C46H75N3O21S6/c1-5-28(42(61)67-15-19-72-71-18-12-48-40(59)37(57)36(56)39(31(53)25-51)70-45-38(58)35(55)34(54)32(26-52)69-45)23-30(44(63)68-17-21-74-76-46(64)49(6-2)7-3)24-29(43(62)65-14-13-50)22-27(4)41(60)66-16-20-73-75-33-10-8-9-11-47-33/h8-11,27-32,34-39,45,50-58H,5-7,12-26H2,1-4H3,(H,48,59)/t27?,28?,29?,30?,31-,32-,34+,35+,36-,37-,38-,39?,45+/m1/s1.
What are the key properties of 5-O-[2-(diethylcarbamoyldisulfanyl)ethyl] 3-O-(2-hydroxyethyl) 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 7-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-methylnonane-1,3,5,7-tetracarboxylate?
5-O-[2-(diethylcarbamoyldisulfanyl)ethyl] 3-O-(2-hydroxyethyl) 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 7-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-methylnonane-1,3,5,7-tetracarboxylate has a molecular weight of 1198.51 g/mol, XLogP of 0.65, 39 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(diethylcarbamoyldisulfanyl)ethyl] 3-O-(2-hydroxyethyl) 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 7-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-methylnonane-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 121403695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).