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

C43H55NO15 — CID 70804463

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

methyl 2-[(1R,2R,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl]acetate (PubChem CID 70804463) has the molecular formula C43H55NO15 and a molecular weight of 825.90 g/mol. Its IUPAC name is methyl 2-[(1R,2R,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2R,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl]acetate
• PubChem CID: 70804463
• Molecular Formula: C43H55NO15
• Molecular Weight: 825.90 g/mol
• Exact Mass: 825.36
• IUPAC Name: methyl 2-[(1R,2R,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl]acetate
• SMILES: CC[C@@]1(O)C[C@H](OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1CC(=O)OC
• InChI: InChI=1S/C43H55NO15/c1-8-43(52)18-30(36-23(25(43)15-31(48)53-7)14-24-37(40(36)51)39(50)35-22(38(24)49)10-9-11-28(35)46)57-33-16-26(44(5)6)41(20(3)55-33)59-34-17-29(47)42(21(4)56-34)58-32-13-12-27(45)19(2)54-32/h9-11,14,19-21,25-26,29-30,32-34,41-42,46-47,51-52H,8,12-13,15-18H2,1-7H3/t19?,20?,21?,25-,26?,29?,30+,32?,33?,34?,41?,42?,43-/m1/s1
• InChIKey: JHAPPYOOZFZWOJ-UFXWOEROSA-N
• XLogP: 3.55
• TPSA: 217.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.90
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
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 2-[(1R,2R,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl]acetate?

The IUPAC name of methyl 2-[(1R,2R,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl]acetate (CID 70804463) is methyl 2-[(1R,2R,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(1R,2R,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl]acetate is CC[C@@]1(O)C[C@H](OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1CC(=O)OC.

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

The InChIKey is JHAPPYOOZFZWOJ-UFXWOEROSA-N. The full InChI is InChI=1S/C43H55NO15/c1-8-43(52)18-30(36-23(25(43)15-31(48)53-7)14-24-37(40(36)51)39(50)35-22(38(24)49)10-9-11-28(35)46)57-33-16-26(44(5)6)41(20(3)55-33)59-34-17-29(47)42(21(4)56-34)58-32-13-12-27(45)19(2)54-32/h9-11,14,19-21,25-26,29-30,32-34,41-42,46-47,51-52H,8,12-13,15-18H2,1-7H3/t19?,20?,21?,25-,26?,29?,30+,32?,33?,34?,41?,42?,43-/m1/s1.

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

methyl 2-[(1R,2R,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl]acetate has a molecular weight of 825.90 g/mol, XLogP of 3.55, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2R,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl]acetate is sourced from PubChem (CID 70804463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).