methyl 4-[6-[[3-acetyl-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,12-dihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl]oxymethyl]-4-(dimethylamino)-5-hydroxyoxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

C57H62N2O20 — CID 123980903

IUPACmethyl 4-[6-[[3-acetyl-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,12-dihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl]oxymethyl]-4-(dimethylamino)-5-hydroxyoxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILESCCC1(O)CC(OC2CC(N(C)C)C(O)C(COc3c4c(c(O)c5c3C(=O)c3cccc(OC)c3C5=O)C(OC3CC(N)C(O)C(C)O3)CC(O)(C(C)=O)C4)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC
InChIInChI=1S/C57H62N2O20/c1-8-56(71)19-33(40-26(45(56)55(70)74-7)15-27-42(51(40)67)50(66)38-24(47(27)63)11-9-13-31(38)61)78-37-17-30(59(4)5)49(65)35(79-37)21-75-54-28-18-57(72,23(3)60)20-34(77-36-16-29(58)46(62)22(2)76-36)41(28)53(69)43-44(54)48(64)25-12-10-14-32(73-6)39(25)52(43)68/h9-15,22,29-30,33-37,45-46,49,61-62,65,67,69,71-72H,8,16-21,58H2,1-7H3
InChIKeyVVHOPKCTQLOQGG-UHFFFAOYSA-N
MW1095.12 g/mol
LogP2.85
Rot. Bonds12

About methyl 4-[6-[[3-acetyl-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,12-dihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl]oxymethyl]-4-(dimethylamino)-5-hydroxyoxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

methyl 4-[6-[[3-acetyl-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,12-dihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl]oxymethyl]-4-(dimethylamino)-5-hydroxyoxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (PubChem CID 123980903) has the molecular formula C57H62N2O20 and a molecular weight of 1095.12 g/mol. Its IUPAC name is methyl 4-[6-[[3-acetyl-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,12-dihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl]oxymethyl]-4-(dimethylamino)-5-hydroxyoxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[[3-acetyl-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,12-dihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl]oxymethyl]-4-(dimethylamino)-5-hydroxyoxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
PubChem CID123980903
Molecular FormulaC57H62N2O20
Molecular Weight1095.12 g/mol
Exact Mass1094.39
IUPAC Namemethyl 4-[6-[[3-acetyl-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,12-dihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl]oxymethyl]-4-(dimethylamino)-5-hydroxyoxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILESCCC1(O)CC(OC2CC(N(C)C)C(O)C(COc3c4c(c(O)c5c3C(=O)c3cccc(OC)c3C5=O)C(OC3CC(N)C(O)C(C)O3)CC(O)(C(C)=O)C4)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC
InChIInChI=1S/C57H62N2O20/c1-8-56(71)19-33(40-26(45(56)55(70)74-7)15-27-42(51(40)67)50(66)38-24(47(27)63)11-9-13-31(38)61)78-37-17-30(59(4)5)49(65)35(79-37)21-75-54-28-18-57(72,23(3)60)20-34(77-36-16-29(58)46(62)22(2)76-36)41(28)53(69)43-44(54)48(64)25-12-10-14-32(73-6)39(25)52(43)68/h9-15,22,29-30,33-37,45-46,49,61-62,65,67,69,71-72H,8,16-21,58H2,1-7H3
InChIKeyVVHOPKCTQLOQGG-UHFFFAOYSA-N
XLogP2.85
TPSA337.90 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.12
LogP ≤ 52.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze methyl 4-[6-[[3-acetyl-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,12-dihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl]oxymethyl]-4-(dimethylamino)-5-hydroxyoxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[3-acetyl-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,12-dihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl]oxymethyl]-4-(dimethylamino)-5-hydroxyoxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
The IUPAC name of methyl 4-[6-[[3-acetyl-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,12-dihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl]oxymethyl]-4-(dimethylamino)-5-hydroxyoxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (CID 123980903) is methyl 4-[6-[[3-acetyl-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,12-dihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl]oxymethyl]-4-(dimethylamino)-5-hydroxyoxan-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 4-[6-[[3-acetyl-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,12-dihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl]oxymethyl]-4-(dimethylamino)-5-hydroxyoxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
The canonical SMILES for methyl 4-[6-[[3-acetyl-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,12-dihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl]oxymethyl]-4-(dimethylamino)-5-hydroxyoxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate is CCC1(O)CC(OC2CC(N(C)C)C(O)C(COc3c4c(c(O)c5c3C(=O)c3cccc(OC)c3C5=O)C(OC3CC(N)C(O)C(C)O3)CC(O)(C(C)=O)C4)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC.
What is the InChIKey of methyl 4-[6-[[3-acetyl-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,12-dihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl]oxymethyl]-4-(dimethylamino)-5-hydroxyoxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
The InChIKey is VVHOPKCTQLOQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H62N2O20/c1-8-56(71)19-33(40-26(45(56)55(70)74-7)15-27-42(51(40)67)50(66)38-24(47(27)63)11-9-13-31(38)61)78-37-17-30(59(4)5)49(65)35(79-37)21-75-54-28-18-57(72,23(3)60)20-34(77-36-16-29(58)46(62)22(2)76-36)41(28)53(69)43-44(54)48(64)25-12-10-14-32(73-6)39(25)52(43)68/h9-15,22,29-30,33-37,45-46,49,61-62,65,67,69,71-72H,8,16-21,58H2,1-7H3.
What are the key properties of methyl 4-[6-[[3-acetyl-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,12-dihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl]oxymethyl]-4-(dimethylamino)-5-hydroxyoxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
methyl 4-[6-[[3-acetyl-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,12-dihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl]oxymethyl]-4-(dimethylamino)-5-hydroxyoxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate has a molecular weight of 1095.12 g/mol, XLogP of 2.85, 12 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[[3-acetyl-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,12-dihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl]oxymethyl]-4-(dimethylamino)-5-hydroxyoxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate is sourced from PubChem (CID 123980903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).