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

C30H35NO10 — CID 124584084

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

methyl (1R,2R,4S)-4-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (PubChem CID 124584084) has the molecular formula C30H35NO10 and a molecular weight of 569.61 g/mol. Its IUPAC name is methyl (1R,2R,4S)-4-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]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-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
• PubChem CID: 124584084
• Molecular Formula: C30H35NO10
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.23
• IUPAC Name: methyl (1R,2R,4S)-4-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]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](N(C)C)[C@@H](O)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
• InChI: InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17-,19-,20+,24-,25-,30+/m0/s1
• InChIKey: LJZPVWKMAYDYAS-KIYYNGEYSA-N
• XLogP: 2.16
• TPSA: 163.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]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-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (CID 124584084) is methyl (1R,2R,4S)-4-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]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-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]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-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]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](N(C)C)[C@@H](O)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC.

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

The InChIKey is LJZPVWKMAYDYAS-KIYYNGEYSA-N. The full InChI is InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17-,19-,20+,24-,25-,30+/m0/s1.

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

methyl (1R,2R,4S)-4-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate has a molecular weight of 569.61 g/mol, XLogP of 2.16, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2R,4S)-4-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate is sourced from PubChem (CID 124584084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).