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

C42H78N2O23S5 — CID 46197483

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

1-[3-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]ethyl]thiourea (PubChem CID 46197483) has the molecular formula C42H78N2O23S5 and a molecular weight of 1139.41 g/mol. Its IUPAC name is 1-[3-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]ethyl]thiourea
• PubChem CID: 46197483
• Molecular Formula: C42H78N2O23S5
• Molecular Weight: 1139.41 g/mol
• Exact Mass: 1138.36
• IUPAC Name: 1-[3-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]ethyl]thiourea
• SMILES: CO[C@H]1O[C@H](CSCCNC(=S)NCC(COCCCS[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)(COCCCS[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)COCCCS[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C42H78N2O23S5/c1-60-37-33(56)29(52)28(51)24(64-37)16-69-12-5-43-41(68)44-17-42(18-61-6-2-9-70-38-34(57)30(53)25(48)21(13-45)65-38,19-62-7-3-10-71-39-35(58)31(54)26(49)22(14-46)66-39)20-63-8-4-11-72-40-36(59)32(55)27(50)23(15-47)67-40/h21-40,45-59H,2-20H2,1H3,(H2,43,44,68)/t21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34+,35+,36?,37+,38-,39-,40-/m1/s1
• InChIKey: XVUZFMZTHAXYLH-DGYUTCDJSA-N
• XLogP: -6.56
• TPSA: 401.35 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.41
LogP ≤ 5	-6.56
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

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

The IUPAC name of 1-[3-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]ethyl]thiourea (CID 46197483) is 1-[3-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]ethyl]thiourea.

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

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

The InChIKey is XVUZFMZTHAXYLH-DGYUTCDJSA-N. The full InChI is InChI=1S/C42H78N2O23S5/c1-60-37-33(56)29(52)28(51)24(64-37)16-69-12-5-43-41(68)44-17-42(18-61-6-2-9-70-38-34(57)30(53)25(48)21(13-45)65-38,19-62-7-3-10-71-39-35(58)31(54)26(49)22(14-46)66-39)20-63-8-4-11-72-40-36(59)32(55)27(50)23(15-47)67-40/h21-40,45-59H,2-20H2,1H3,(H2,43,44,68)/t21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34+,35+,36?,37+,38-,39-,40-/m1/s1.

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

1-[3-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]ethyl]thiourea has a molecular weight of 1139.41 g/mol, XLogP of -6.56, 32 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,2-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]-3-[2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]ethyl]thiourea is sourced from PubChem (CID 46197483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).