1-[2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]-3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]propyl]-3-[2-[[(1S,12S)-11,12-dihydroxy-2,10-dioxabicyclo[6.2.2]dodecan-9-yl]methylsulfanyl]ethyl]thiourea

C58H104N2O32S5 — CID 89139854

About 1-[2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]-3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]propyl]-3-[2-[[(1S,12S)-11,12-dihydroxy-2,10-dioxabicyclo[6.2.2]dodecan-9-yl]methylsulfanyl]ethyl]thiourea

1-[2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]-3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]propyl]-3-[2-[[(1S,12S)-11,12-dihydroxy-2,10-dioxabicyclo[6.2.2]dodecan-9-yl]methylsulfanyl]ethyl]thiourea (PubChem CID 89139854) has the molecular formula C58H104N2O32S5 and a molecular weight of 1501.79 g/mol. Its IUPAC name is 1-[2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]-3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]propyl]-3-[2-[[(1S,12S)-11,12-dihydroxy-2,10-dioxabicyclo[6.2.2]dodecan-9-yl]methylsulfanyl]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]-3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]propyl]-3-[2-[[(1S,12S)-11,12-dihydroxy-2,10-dioxabicyclo[6.2.2]dodecan-9-yl]methylsulfanyl]ethyl]thiourea
• PubChem CID: 89139854
• Molecular Formula: C58H104N2O32S5
• Molecular Weight: 1501.79 g/mol
• Exact Mass: 1500.52
• IUPAC Name: 1-[2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]-3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]propyl]-3-[2-[[(1S,12S)-11,12-dihydroxy-2,10-dioxabicyclo[6.2.2]dodecan-9-yl]methylsulfanyl]ethyl]thiourea
• SMILES: OCC1O[C@H](SCCCOCC(CNC(=S)NCCSCC2O[C@@H]3OCCCCCC2[C@H](O)C3O)(COCCCS[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)COCCCS[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C58H104N2O32S5/c61-17-28-35(67)38(70)44(76)52(85-28)91-49-31(20-64)89-55(47(79)41(49)73)96-14-5-10-82-25-58(24-81-9-4-13-95-54-46(78)40(72)37(69)30(19-63)88-54,23-60-57(93)59-8-16-94-22-33-27-7-2-1-3-12-84-51(87-33)43(75)34(27)66)26-83-11-6-15-97-56-48(80)42(74)50(32(21-65)90-56)92-53-45(77)39(71)36(68)29(18-62)86-53/h27-56,61-80H,1-26H2,(H2,59,60,93)/t27?,28?,29?,30?,31?,32?,33?,34-,35-,36-,37+,38-,39-,40-,41+,42+,43?,44?,45?,46?,47?,48?,49+,50+,51-,52-,53-,54+,55-,56-,58?/m0/s1
• InChIKey: HLMPWXNFIJTZBO-SLUIEMAWSA-N
• XLogP: -8.71
• TPSA: 539.42 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 37
• Rotatable Bonds: 37
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.79
LogP ≤ 5	-8.71
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]-3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]propyl]-3-[2-[[(1S,12S)-11,12-dihydroxy-2,10-dioxabicyclo[6.2.2]dodecan-9-yl]methylsulfanyl]ethyl]thiourea?

The IUPAC name of 1-[2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]-3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]propyl]-3-[2-[[(1S,12S)-11,12-dihydroxy-2,10-dioxabicyclo[6.2.2]dodecan-9-yl]methylsulfanyl]ethyl]thiourea (CID 89139854) is 1-[2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]-3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]propyl]-3-[2-[[(1S,12S)-11,12-dihydroxy-2,10-dioxabicyclo[6.2.2]dodecan-9-yl]methylsulfanyl]ethyl]thiourea.

What is the SMILES notation for 1-[2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]-3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]propyl]-3-[2-[[(1S,12S)-11,12-dihydroxy-2,10-dioxabicyclo[6.2.2]dodecan-9-yl]methylsulfanyl]ethyl]thiourea?

The canonical SMILES for 1-[2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]-3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]propyl]-3-[2-[[(1S,12S)-11,12-dihydroxy-2,10-dioxabicyclo[6.2.2]dodecan-9-yl]methylsulfanyl]ethyl]thiourea is OCC1O[C@H](SCCCOCC(CNC(=S)NCCSCC2O[C@@H]3OCCCCCC2[C@H](O)C3O)(COCCCS[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)COCCCS[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 1-[2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]-3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]propyl]-3-[2-[[(1S,12S)-11,12-dihydroxy-2,10-dioxabicyclo[6.2.2]dodecan-9-yl]methylsulfanyl]ethyl]thiourea?

The InChIKey is HLMPWXNFIJTZBO-SLUIEMAWSA-N. The full InChI is InChI=1S/C58H104N2O32S5/c61-17-28-35(67)38(70)44(76)52(85-28)91-49-31(20-64)89-55(47(79)41(49)73)96-14-5-10-82-25-58(24-81-9-4-13-95-54-46(78)40(72)37(69)30(19-63)88-54,23-60-57(93)59-8-16-94-22-33-27-7-2-1-3-12-84-51(87-33)43(75)34(27)66)26-83-11-6-15-97-56-48(80)42(74)50(32(21-65)90-56)92-53-45(77)39(71)36(68)29(18-62)86-53/h27-56,61-80H,1-26H2,(H2,59,60,93)/t27?,28?,29?,30?,31?,32?,33?,34-,35-,36-,37+,38-,39-,40-,41+,42+,43?,44?,45?,46?,47?,48?,49+,50+,51-,52-,53-,54+,55-,56-,58?/m0/s1.

What are the key properties of 1-[2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]-3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]propyl]-3-[2-[[(1S,12S)-11,12-dihydroxy-2,10-dioxabicyclo[6.2.2]dodecan-9-yl]methylsulfanyl]ethyl]thiourea?

1-[2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]-3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]propyl]-3-[2-[[(1S,12S)-11,12-dihydroxy-2,10-dioxabicyclo[6.2.2]dodecan-9-yl]methylsulfanyl]ethyl]thiourea has a molecular weight of 1501.79 g/mol, XLogP of -8.71, 37 rotatable bonds, 22 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]-3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]propyl]-3-[2-[[(1S,12S)-11,12-dihydroxy-2,10-dioxabicyclo[6.2.2]dodecan-9-yl]methylsulfanyl]ethyl]thiourea is sourced from PubChem (CID 89139854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).