methyl (1R,2R,4S)-4-[(1R,3S,4R,5R)-3-(dimethylamino)-4-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-5-methylcyclohexyl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

C43H55NO14 — CID 134840847

About methyl (1R,2R,4S)-4-[(1R,3S,4R,5R)-3-(dimethylamino)-4-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-5-methylcyclohexyl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

methyl (1R,2R,4S)-4-[(1R,3S,4R,5R)-3-(dimethylamino)-4-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-5-methylcyclohexyl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (PubChem CID 134840847) has the molecular formula C43H55NO14 and a molecular weight of 809.91 g/mol. Its IUPAC name is methyl (1R,2R,4S)-4-[(1R,3S,4R,5R)-3-(dimethylamino)-4-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-5-methylcyclohexyl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2R,4S)-4-[(1R,3S,4R,5R)-3-(dimethylamino)-4-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-5-methylcyclohexyl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
• PubChem CID: 134840847
• Molecular Formula: C43H55NO14
• Molecular Weight: 809.91 g/mol
• Exact Mass: 809.36
• IUPAC Name: methyl (1R,2R,4S)-4-[(1R,3S,4R,5R)-3-(dimethylamino)-4-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-5-methylcyclohexyl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
• SMILES: CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H](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](N(C)C)C2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
• InChI: InChI=1S/C43H55NO14/c1-8-43(52)18-30(34-24(36(43)42(51)53-7)16-25-35(39(34)50)38(49)33-23(37(25)48)10-9-11-28(33)46)56-22-14-19(2)40(26(15-22)44(5)6)58-32-17-29(47)41(21(4)55-32)57-31-13-12-27(45)20(3)54-31/h9-11,16,19-22,26,29-32,36,40-41,46-47,50,52H,8,12-15,17-18H2,1-7H3/t19-,20+,21+,22-,26+,29+,30+,31+,32+,36+,40-,41+,43-/m1/s1
• InChIKey: FYNGKCNUSSNUOD-XYQVXGFPSA-N
• XLogP: 3.82
• TPSA: 207.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.91
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
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,2R,4S)-4-[(1R,3S,4R,5R)-3-(dimethylamino)-4-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-5-methylcyclohexyl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?

The IUPAC name of methyl (1R,2R,4S)-4-[(1R,3S,4R,5R)-3-(dimethylamino)-4-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-5-methylcyclohexyl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (CID 134840847) is methyl (1R,2R,4S)-4-[(1R,3S,4R,5R)-3-(dimethylamino)-4-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-5-methylcyclohexyl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.

What is the SMILES notation for methyl (1R,2R,4S)-4-[(1R,3S,4R,5R)-3-(dimethylamino)-4-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-5-methylcyclohexyl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?

The canonical SMILES for methyl (1R,2R,4S)-4-[(1R,3S,4R,5R)-3-(dimethylamino)-4-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-5-methylcyclohexyl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate is CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H](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](N(C)C)C2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC.

What is the InChIKey of methyl (1R,2R,4S)-4-[(1R,3S,4R,5R)-3-(dimethylamino)-4-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-5-methylcyclohexyl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?

The InChIKey is FYNGKCNUSSNUOD-XYQVXGFPSA-N. The full InChI is InChI=1S/C43H55NO14/c1-8-43(52)18-30(34-24(36(43)42(51)53-7)16-25-35(39(34)50)38(49)33-23(37(25)48)10-9-11-28(33)46)56-22-14-19(2)40(26(15-22)44(5)6)58-32-17-29(47)41(21(4)55-32)57-31-13-12-27(45)20(3)54-31/h9-11,16,19-22,26,29-32,36,40-41,46-47,50,52H,8,12-15,17-18H2,1-7H3/t19-,20+,21+,22-,26+,29+,30+,31+,32+,36+,40-,41+,43-/m1/s1.

What are the key properties of methyl (1R,2R,4S)-4-[(1R,3S,4R,5R)-3-(dimethylamino)-4-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-5-methylcyclohexyl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?

methyl (1R,2R,4S)-4-[(1R,3S,4R,5R)-3-(dimethylamino)-4-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-5-methylcyclohexyl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate has a molecular weight of 809.91 g/mol, XLogP of 3.82, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2R,4S)-4-[(1R,3S,4R,5R)-3-(dimethylamino)-4-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-5-methylcyclohexyl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate is sourced from PubChem (CID 134840847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).