1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea;1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea

C96H176N4O54S10 — CID 157449681

About 1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea;1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea

1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea;1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea (PubChem CID 157449681) has the molecular formula C96H176N4O54S10 and a molecular weight of 2571.11 g/mol. Its IUPAC name is 1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea;1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea.

Molecular Properties

• Compound Name: 1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea;1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea
• PubChem CID: 157449681
• Molecular Formula: C96H176N4O54S10
• Molecular Weight: 2571.11 g/mol
• Exact Mass: 2568.84
• IUPAC Name: 1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea;1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea
• SMILES: C[C@@H]1C(CSCCNC(=S)NCC(COCCCS[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)(COCCCS[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)COCCCS[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)O[C@H](O[C@@H]2C(CO)O[C@H](O)C(O)[C@H]2O)C(O)[C@H]1O.C[C@@H]1C(CSCCNC(=S)NCC(COCCCS[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)(COCCCS[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)COCCCS[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)O[C@H](O[C@@H]2C(CO)O[C@H](O)C(O)[C@H]2O)C(O)[C@H]1O
• InChI: InChI=1S/2C48H88N2O27S5/c2*1-22-27(73-43(37(64)28(22)55)77-41-26(16-54)72-42(68)36(63)35(41)62)17-79-12-5-49-47(78)50-18-48(19-69-6-2-9-80-44-38(65)32(59)29(56)23(13-51)74-44,20-70-7-3-10-81-45-39(66)33(60)30(57)24(14-52)75-45)21-71-8-4-11-82-46-40(67)34(61)31(58)25(15-53)76-46/h2*22-46,51-68H,2-21H2,1H3,(H2,49,50,78)/t22-,23?,24?,25?,26?,27?,28+,29-,30-,31-,32+,33+,34+,35-,36?,37?,38?,39?,40?,41-,42+,43-,44+,45+,46+,48?;22-,23?,24?,25?,26?,27?,28+,29-,30-,31-,32+,33+,34+,35-,36?,37?,38?,39?,40?,41-,42+,43-,44-,45-,46-,48?/m11/s1
• InChIKey: BSQOWOUHFNCZRB-GQENCLPLSA-N
• XLogP: -16.22
• TPSA: 942.54 Ų
• H-Bond Donors: 40
• H-Bond Acceptors: 64
• Rotatable Bonds: 68
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2571.11
LogP ≤ 5	-16.22
H-Bond Donors ≤ 5	40
H-Bond Acceptors ≤ 10	64

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-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea;1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea?

The IUPAC name of 1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea;1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea (CID 157449681) is 1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea;1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea.

What is the SMILES notation for 1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea;1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea?

The canonical SMILES for 1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea;1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea is C[C@@H]1C(CSCCNC(=S)NCC(COCCCS[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)(COCCCS[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)COCCCS[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)O[C@H](O[C@@H]2C(CO)O[C@H](O)C(O)[C@H]2O)C(O)[C@H]1O.C[C@@H]1C(CSCCNC(=S)NCC(COCCCS[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)(COCCCS[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)COCCCS[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)O[C@H](O[C@@H]2C(CO)O[C@H](O)C(O)[C@H]2O)C(O)[C@H]1O.

What is the InChIKey of 1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea;1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea?

The InChIKey is BSQOWOUHFNCZRB-GQENCLPLSA-N. The full InChI is InChI=1S/2C48H88N2O27S5/c2*1-22-27(73-43(37(64)28(22)55)77-41-26(16-54)72-42(68)36(63)35(41)62)17-79-12-5-49-47(78)50-18-48(19-69-6-2-9-80-44-38(65)32(59)29(56)23(13-51)74-44,20-70-7-3-10-81-45-39(66)33(60)30(57)24(14-52)75-45)21-71-8-4-11-82-46-40(67)34(61)31(58)25(15-53)76-46/h2*22-46,51-68H,2-21H2,1H3,(H2,49,50,78)/t22-,23?,24?,25?,26?,27?,28+,29-,30-,31-,32+,33+,34+,35-,36?,37?,38?,39?,40?,41-,42+,43-,44+,45+,46+,48?;22-,23?,24?,25?,26?,27?,28+,29-,30-,31-,32+,33+,34+,35-,36?,37?,38?,39?,40?,41-,42+,43-,44-,45-,46-,48?/m11/s1.

What are the key properties of 1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea;1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea?

1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea;1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea has a molecular weight of 2571.11 g/mol, XLogP of -16.22, 68 rotatable bonds, 40 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea;1-[2-[[(3S,4S,6S)-4,5-dihydroxy-3-methyl-6-[(3S,4R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea is sourced from PubChem (CID 157449681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).