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

C43H57NO15 — CID 163050918

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

methyl (1R,2S,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-propan-2-yl-3,4-dihydro-1H-tetracene-1-carboxylate (PubChem CID 163050918) has the molecular formula C43H57NO15 and a molecular weight of 827.92 g/mol. Its IUPAC name is methyl (1R,2S,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-propan-2-yl-3,4-dihydro-1H-tetracene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2S,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-propan-2-yl-3,4-dihydro-1H-tetracene-1-carboxylate
• PubChem CID: 163050918
• Molecular Formula: C43H57NO15
• Molecular Weight: 827.92 g/mol
• Exact Mass: 827.37
• IUPAC Name: methyl (1R,2S,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-propan-2-yl-3,4-dihydro-1H-tetracene-1-carboxylate
• SMILES: COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](OC2CC(N(C)C)C(OC4CC(O)C(OC5CCC(O)C(C)O5)C(C)O4)C(C)O2)C[C@]1(O)C(C)C)C(=O)c1c(O)cccc1C3=O
• InChI: InChI=1S/C43H57NO15/c1-18(2)43(52)17-29(34-23(36(43)42(51)53-8)14-24-35(39(34)50)38(49)33-22(37(24)48)10-9-11-27(33)46)57-31-15-25(44(6)7)40(20(4)55-31)59-32-16-28(47)41(21(5)56-32)58-30-13-12-26(45)19(3)54-30/h9-11,14,18-21,25-26,28-32,36,40-41,45-47,50,52H,12-13,15-17H2,1-8H3/t19?,20?,21?,25?,26?,28?,29-,30?,31?,32?,36-,40?,41?,43-/m0/s1
• InChIKey: XCFREMMTYQYOHO-IYSKFFAPSA-N
• XLogP: 3.20
• TPSA: 220.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.92
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of methyl (1R,2S,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-propan-2-yl-3,4-dihydro-1H-tetracene-1-carboxylate (CID 163050918) is methyl (1R,2S,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-propan-2-yl-3,4-dihydro-1H-tetracene-1-carboxylate.

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

The canonical SMILES for methyl (1R,2S,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-propan-2-yl-3,4-dihydro-1H-tetracene-1-carboxylate is COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](OC2CC(N(C)C)C(OC4CC(O)C(OC5CCC(O)C(C)O5)C(C)O4)C(C)O2)C[C@]1(O)C(C)C)C(=O)c1c(O)cccc1C3=O.

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

The InChIKey is XCFREMMTYQYOHO-IYSKFFAPSA-N. The full InChI is InChI=1S/C43H57NO15/c1-18(2)43(52)17-29(34-23(36(43)42(51)53-8)14-24-35(39(34)50)38(49)33-22(37(24)48)10-9-11-27(33)46)57-31-15-25(44(6)7)40(20(4)55-31)59-32-16-28(47)41(21(5)56-32)58-30-13-12-26(45)19(3)54-30/h9-11,14,18-21,25-26,28-32,36,40-41,45-47,50,52H,12-13,15-17H2,1-8H3/t19?,20?,21?,25?,26?,28?,29-,30?,31?,32?,36-,40?,41?,43-/m0/s1.

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

methyl (1R,2S,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-propan-2-yl-3,4-dihydro-1H-tetracene-1-carboxylate has a molecular weight of 827.92 g/mol, XLogP of 3.20, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-propan-2-yl-3,4-dihydro-1H-tetracene-1-carboxylate is sourced from PubChem (CID 163050918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).