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

C31H50N4O9 — CID 91474458

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

(1S)-6-[[(3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 91474458) has the molecular formula C31H50N4O9 and a molecular weight of 622.76 g/mol. Its IUPAC name is (1S)-6-[[(3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

• Compound Name: (1S)-6-[[(3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
• PubChem CID: 91474458
• Molecular Formula: C31H50N4O9
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.36
• IUPAC Name: (1S)-6-[[(3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
• SMILES: CCCCCCCCCCCCCC=C[C@@H](O)C(CNC1C=C(CO)C(O)C(O)[C@H]1O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C31H50N4O9/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/t25?,26?,28-,29?,30+,31?/m1/s1
• InChIKey: GHTQSGZOYXNQLK-MSVXVHKCSA-N
• XLogP: 3.87
• TPSA: 211.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	3.87
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-[[(3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

The IUPAC name of (1S)-6-[[(3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 91474458) is (1S)-6-[[(3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

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

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

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

The InChIKey is GHTQSGZOYXNQLK-MSVXVHKCSA-N. The full InChI is InChI=1S/C31H50N4O9/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/t25?,26?,28-,29?,30+,31?/m1/s1.

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

(1S)-6-[[(3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 622.76 g/mol, XLogP of 3.87, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-6-[[(3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 91474458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).