3-[[(1S,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1S,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione

C86H88N4O24 — CID 161321966

About 3-[[(1S,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1S,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione

3-[[(1S,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1S,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione (PubChem CID 161321966) has the molecular formula C86H88N4O24 and a molecular weight of 1561.65 g/mol. Its IUPAC name is 3-[[(1S,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1S,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

• Compound Name: 3-[[(1S,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1S,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
• PubChem CID: 161321966
• Molecular Formula: C86H88N4O24
• Molecular Weight: 1561.65 g/mol
• Exact Mass: 1560.58
• IUPAC Name: 3-[[(1S,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1S,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
• SMILES: CC1C[C@@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)C[C@@H](N)[C@H]1O.CC1C[C@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)C[C@@H](N)[C@H]1O.N[C@@H]1C[C@@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)CC[C@@H]1O.N[C@@H]1C[C@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)CC[C@@H]1O
• InChI: InChI=1S/2C22H23NO6.2C21H21NO6/c2*1-10-5-12(8-15(23)20(10)26)29-9-11-6-14-19(17(25)7-11)22(28)18-13(21(14)27)3-2-4-16(18)24;2*22-14-8-11(4-5-15(14)23)28-9-10-6-13-19(17(25)7-10)21(27)18-12(20(13)26)2-1-3-16(18)24/h2*2-4,6-7,10,12,15,20,24-26H,5,8-9,23H2,1H3;2*1-3,6-7,11,14-15,23-25H,4-5,8-9,22H2/t10?,12-,15+,20-;10?,12-,15-,20+;11-,14+,15-;11-,14-,15+/m0101/s1
• InChIKey: VKGMJYMDCSDDQI-AKFBFPRZSA-N
• XLogP: 7.01
• TPSA: 520.32 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1561.65
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1S,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione?

The IUPAC name of 3-[[(1S,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1S,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione (CID 161321966) is 3-[[(1S,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1S,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione.

What is the SMILES notation for 3-[[(1S,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1S,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione?

The canonical SMILES for 3-[[(1S,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1S,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione is CC1C[C@@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)C[C@@H](N)[C@H]1O.CC1C[C@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)C[C@@H](N)[C@H]1O.N[C@@H]1C[C@@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)CC[C@@H]1O.N[C@@H]1C[C@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)CC[C@@H]1O.

What is the InChIKey of 3-[[(1S,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1S,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione?

The InChIKey is VKGMJYMDCSDDQI-AKFBFPRZSA-N. The full InChI is InChI=1S/2C22H23NO6.2C21H21NO6/c2*1-10-5-12(8-15(23)20(10)26)29-9-11-6-14-19(17(25)7-11)22(28)18-13(21(14)27)3-2-4-16(18)24;2*22-14-8-11(4-5-15(14)23)28-9-10-6-13-19(17(25)7-10)21(27)18-12(20(13)26)2-1-3-16(18)24/h2*2-4,6-7,10,12,15,20,24-26H,5,8-9,23H2,1H3;2*1-3,6-7,11,14-15,23-25H,4-5,8-9,22H2/t10?,12-,15+,20-;10?,12-,15-,20+;11-,14+,15-;11-,14-,15+/m0101/s1.

What are the key properties of 3-[[(1S,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1S,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione?

3-[[(1S,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1S,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione has a molecular weight of 1561.65 g/mol, XLogP of 7.01, 12 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1S,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione;3-[[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 161321966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).