methyl (1R,2S,4R)-4-[(2S,4R,5R,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

C42H53NO14 — CID 162950629

About methyl (1R,2S,4R)-4-[(2S,4R,5R,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

methyl (1R,2S,4R)-4-[(2S,4R,5R,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (PubChem CID 162950629) has the molecular formula C42H53NO14 and a molecular weight of 795.88 g/mol. Its IUPAC name is methyl (1R,2S,4R)-4-[(2S,4R,5R,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2S,4R)-4-[(2S,4R,5R,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
• PubChem CID: 162950629
• Molecular Formula: C42H53NO14
• Molecular Weight: 795.88 g/mol
• Exact Mass: 795.35
• IUPAC Name: methyl (1R,2S,4R)-4-[(2S,4R,5R,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
• SMILES: CC[C@]1(O)C[C@@H](O[C@@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2ccccc2C3=O)[C@H]1C(=O)OC
• InChI: InChI=1S/C42H53NO14/c1-8-42(50)18-29(33-24(35(42)41(49)51-7)15-25-34(38(33)48)37(47)23-12-10-9-11-22(23)36(25)46)55-31-16-26(43(5)6)39(20(3)53-31)57-32-17-28(45)40(21(4)54-32)56-30-14-13-27(44)19(2)52-30/h9-12,15,19-21,26,28-32,35,39-40,45,48,50H,8,13-14,16-18H2,1-7H3/t19-,20-,21-,26-,28-,29-,30+,31-,32+,35+,39+,40+,42+/m1/s1
• InChIKey: PITHJRRCEANNKJ-IPMYXAFZSA-N
• XLogP: 3.45
• TPSA: 196.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.88
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4R)-4-[(2S,4R,5R,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?

The IUPAC name of methyl (1R,2S,4R)-4-[(2S,4R,5R,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (CID 162950629) is methyl (1R,2S,4R)-4-[(2S,4R,5R,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.

What is the SMILES notation for methyl (1R,2S,4R)-4-[(2S,4R,5R,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?

The canonical SMILES for methyl (1R,2S,4R)-4-[(2S,4R,5R,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate is CC[C@]1(O)C[C@@H](O[C@@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2ccccc2C3=O)[C@H]1C(=O)OC.

What is the InChIKey of methyl (1R,2S,4R)-4-[(2S,4R,5R,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?

The InChIKey is PITHJRRCEANNKJ-IPMYXAFZSA-N. The full InChI is InChI=1S/C42H53NO14/c1-8-42(50)18-29(33-24(35(42)41(49)51-7)15-25-34(38(33)48)37(47)23-12-10-9-11-22(23)36(25)46)55-31-16-26(43(5)6)39(20(3)53-31)57-32-17-28(45)40(21(4)54-32)56-30-14-13-27(44)19(2)52-30/h9-12,15,19-21,26,28-32,35,39-40,45,48,50H,8,13-14,16-18H2,1-7H3/t19-,20-,21-,26-,28-,29-,30+,31-,32+,35+,39+,40+,42+/m1/s1.

What are the key properties of methyl (1R,2S,4R)-4-[(2S,4R,5R,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?

methyl (1R,2S,4R)-4-[(2S,4R,5R,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate has a molecular weight of 795.88 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,4R)-4-[(2S,4R,5R,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate is sourced from PubChem (CID 162950629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).