(1S)-6-[[(E,3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;sulfane

C31H58N4O9S4 — CID 161067863

About (1S)-6-[[(E,3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;sulfane

(1S)-6-[[(E,3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;sulfane (PubChem CID 161067863) has the molecular formula C31H58N4O9S4 and a molecular weight of 759.09 g/mol. Its IUPAC name is (1S)-6-[[(E,3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;sulfane.

Molecular Properties

• Compound Name: (1S)-6-[[(E,3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;sulfane
• PubChem CID: 161067863
• Molecular Formula: C31H58N4O9S4
• Molecular Weight: 759.09 g/mol
• Exact Mass: 758.31
• IUPAC Name: (1S)-6-[[(E,3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;sulfane
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)C(CNC1C=C(CO)C(O)C(O)[C@H]1O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].S.S.S.S
• InChI: InChI=1S/C31H50N4O9.4H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(37)26(20-32-25-18-22(21-36)29(38)31(40)30(25)39)33-24-17-16-23(34(41)42)19-27(24)35(43)44;;;;/h14-19,25-26,28-33,36-40H,2-13,20-21H2,1H3;4*1H2/b15-14+;;;;/t25?,26?,28-,29?,30+,31?;;;;/m1..../s1
• InChIKey: UEGNJDQSGMXPQF-NIWPFUQKSA-N
• XLogP: 4.33
• TPSA: 211.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.09
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-6-[[(E,3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;sulfane?

The IUPAC name of (1S)-6-[[(E,3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;sulfane (CID 161067863) is (1S)-6-[[(E,3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;sulfane.

What is the SMILES notation for (1S)-6-[[(E,3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;sulfane?

The canonical SMILES for (1S)-6-[[(E,3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;sulfane is CCCCCCCCCCCCC/C=C/[C@@H](O)C(CNC1C=C(CO)C(O)C(O)[C@H]1O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].S.S.S.S.

What is the InChIKey of (1S)-6-[[(E,3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;sulfane?

The InChIKey is UEGNJDQSGMXPQF-NIWPFUQKSA-N. The full InChI is InChI=1S/C31H50N4O9.4H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(37)26(20-32-25-18-22(21-36)29(38)31(40)30(25)39)33-24-17-16-23(34(41)42)19-27(24)35(43)44;;;;/h14-19,25-26,28-33,36-40H,2-13,20-21H2,1H3;4*1H2/b15-14+;;;;/t25?,26?,28-,29?,30+,31?;;;;/m1..../s1.

What are the key properties of (1S)-6-[[(E,3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;sulfane?

(1S)-6-[[(E,3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;sulfane has a molecular weight of 759.09 g/mol, XLogP of 4.33, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-6-[[(E,3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;sulfane is sourced from PubChem (CID 161067863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).