methyl (1R,2R,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

C27H29NO11 — CID 139583478

IUPACmethyl (1R,2R,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILESCOC(=O)[C@@H]1c2c(O)c3c(c(O)c2[C@@H](OC2CC(N)C(O)C(C)O2)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C27H29NO11/c1-9-21(30)11(28)7-14(38-9)39-13-8-27(2,36)20(26(35)37-3)17-16(13)24(33)19-18(25(17)34)22(31)10-5-4-6-12(29)15(10)23(19)32/h4-6,9,11,13-14,20-21,29-30,33-34,36H,7-8,28H2,1-3H3/t9?,11?,13-,14?,20-,21?,27+/m0/s1
InChIKeyCPJDZTLLDPHJGM-ZDDZLPDHSA-N
MW543.53 g/mol
LogP0.87
Rot. Bonds3

About methyl (1R,2R,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

methyl (1R,2R,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (PubChem CID 139583478) has the molecular formula C27H29NO11 and a molecular weight of 543.53 g/mol. Its IUPAC name is methyl (1R,2R,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
PubChem CID139583478
Molecular FormulaC27H29NO11
Molecular Weight543.53 g/mol
Exact Mass543.17
IUPAC Namemethyl (1R,2R,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILESCOC(=O)[C@@H]1c2c(O)c3c(c(O)c2[C@@H](OC2CC(N)C(O)C(C)O2)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C27H29NO11/c1-9-21(30)11(28)7-14(38-9)39-13-8-27(2,36)20(26(35)37-3)17-16(13)24(33)19-18(25(17)34)22(31)10-5-4-6-12(29)15(10)23(19)32/h4-6,9,11,13-14,20-21,29-30,33-34,36H,7-8,28H2,1-3H3/t9?,11?,13-,14?,20-,21?,27+/m0/s1
InChIKeyCPJDZTLLDPHJGM-ZDDZLPDHSA-N
XLogP0.87
TPSA206.07 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 50.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-2-methyl-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 (1R,2R,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
The IUPAC name of methyl (1R,2R,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (CID 139583478) is methyl (1R,2R,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate is COC(=O)[C@@H]1c2c(O)c3c(c(O)c2[C@@H](OC2CC(N)C(O)C(C)O2)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O.
What is the InChIKey of methyl (1R,2R,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
The InChIKey is CPJDZTLLDPHJGM-ZDDZLPDHSA-N. The full InChI is InChI=1S/C27H29NO11/c1-9-21(30)11(28)7-14(38-9)39-13-8-27(2,36)20(26(35)37-3)17-16(13)24(33)19-18(25(17)34)22(31)10-5-4-6-12(29)15(10)23(19)32/h4-6,9,11,13-14,20-21,29-30,33-34,36H,7-8,28H2,1-3H3/t9?,11?,13-,14?,20-,21?,27+/m0/s1.
What are the key properties of methyl (1R,2R,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
methyl (1R,2R,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate has a molecular weight of 543.53 g/mol, XLogP of 0.87, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate is sourced from PubChem (CID 139583478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).