1-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-hexadecylthiourea

C41H82N2O8S — CID 70690721

IUPAC1-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-hexadecylthiourea
SMILESCCCCCCCCCCCCCCCCNC(=S)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C41H82N2O8S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-42-41(52)43-33(32-50-40-39(49)38(48)37(47)35(31-44)51-40)36(46)34(45)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h33-40,44-49H,3-32H2,1-2H3,(H2,42,43,52)/t33-,34+,35+,36-,37-,38-,39+,40-/m0/s1
InChIKeyRUHKVTDUUXKOHJ-OCALCAPRSA-N
MW763.18 g/mol
LogP6.93
Rot. Bonds35

About 1-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-hexadecylthiourea

1-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-hexadecylthiourea (PubChem CID 70690721) has the molecular formula C41H82N2O8S and a molecular weight of 763.18 g/mol. Its IUPAC name is 1-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-hexadecylthiourea.

Molecular Properties

Compound Name1-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-hexadecylthiourea
PubChem CID70690721
Molecular FormulaC41H82N2O8S
Molecular Weight763.18 g/mol
Exact Mass762.58
IUPAC Name1-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-hexadecylthiourea
SMILESCCCCCCCCCCCCCCCCNC(=S)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C41H82N2O8S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-42-41(52)43-33(32-50-40-39(49)38(48)37(47)35(31-44)51-40)36(46)34(45)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h33-40,44-49H,3-32H2,1-2H3,(H2,42,43,52)/t33-,34+,35+,36-,37-,38-,39+,40-/m0/s1
InChIKeyRUHKVTDUUXKOHJ-OCALCAPRSA-N
XLogP6.93
TPSA163.90 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.18
LogP ≤ 56.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-hexadecylthiourea?
The IUPAC name of 1-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-hexadecylthiourea (CID 70690721) is 1-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-hexadecylthiourea.
What is the SMILES notation for 1-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-hexadecylthiourea?
The canonical SMILES for 1-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-hexadecylthiourea is CCCCCCCCCCCCCCCCNC(=S)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of 1-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-hexadecylthiourea?
The InChIKey is RUHKVTDUUXKOHJ-OCALCAPRSA-N. The full InChI is InChI=1S/C41H82N2O8S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-42-41(52)43-33(32-50-40-39(49)38(48)37(47)35(31-44)51-40)36(46)34(45)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h33-40,44-49H,3-32H2,1-2H3,(H2,42,43,52)/t33-,34+,35+,36-,37-,38-,39+,40-/m0/s1.
What are the key properties of 1-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-hexadecylthiourea?
1-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-hexadecylthiourea has a molecular weight of 763.18 g/mol, XLogP of 6.93, 35 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-hexadecylthiourea is sourced from PubChem (CID 70690721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).