Methyl (1R,2R)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(5S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

C₄₂H₅₁NO₁₅ — CID 162960493

About Methyl (1R,2R)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(5S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

Methyl (1R,2R)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(5S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (PubChem CID 162960493) has the molecular formula C₄₂H₅₁NO₁₅ and a molecular weight of 809.86 g/mol. Its IUPAC name is methyl (1R,2R)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(5S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-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)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(5S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
• PubChem CID: 162960493
• Molecular Formula: C₄₂H₅₁NO₁₅
• Molecular Weight: 809.86 g/mol
• Exact Mass: 809.33
• IUPAC Name: methyl (1R,2R)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(5S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-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)CC(O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3CC4OC5CC(=O)[C@H](C)OC5OC4[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
• InChI: InChI=1S/C42H51NO15/c1-8-42(50)16-28(32-21(34(42)40(49)51-7)12-22-33(37(32)48)36(47)31-20(35(22)46)10-9-11-24(31)44)56-29-13-23(43(5)6)38(18(3)52-29)57-30-15-26-39(19(4)53-30)58-41-27(55-26)14-25(45)17(2)54-41/h9-12,17-19,23,26-30,34,38-39,41,44,48,50H,8,13-16H2,1-7H3/t17-,18-,19-,23-,26?,27?,28?,29-,30-,34-,38+,39?,41?,42+/m0/s1
• InChIKey: RQHZAASWYUEYCJ-SVYUPZDJSA-N
• XLogP: 3.17
• TPSA: 206.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.86
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
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,2R)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(5S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-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)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(5S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (CID 162960493) is methyl (1R,2R)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(5S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-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)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(5S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-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)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(5S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-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)CC(O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3CC4OC5CC(=O)[C@H](C)OC5OC4[C@H](C)O3)[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)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(5S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?

The InChIKey is RQHZAASWYUEYCJ-SVYUPZDJSA-N. The full InChI is InChI=1S/C42H51NO15/c1-8-42(50)16-28(32-21(34(42)40(49)51-7)12-22-33(37(32)48)36(47)31-20(35(22)46)10-9-11-24(31)44)56-29-13-23(43(5)6)38(18(3)52-29)57-30-15-26-39(19(4)53-30)58-41-27(55-26)14-25(45)17(2)54-41/h9-12,17-19,23,26-30,34,38-39,41,44,48,50H,8,13-16H2,1-7H3/t17-,18-,19-,23-,26?,27?,28?,29-,30-,34-,38+,39?,41?,42+/m0/s1.

What are the key properties of Methyl (1R,2R)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(5S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?

Methyl (1R,2R)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(5S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-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 809.86 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (1R,2R)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(5S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-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 162960493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162960493 — identifiers, structure, computed properties (public domain)

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