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

C33H38O14 — CID 2754651

IUPACmethyl (1R,2R,4S)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILESCOC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](OC2CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O2)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C33H38O14/c1-12-27(37)18(35)9-22(44-12)47-31-13(2)45-21(10-19(31)36)46-20-11-33(3,42)26(32(41)43-4)15-8-16-25(30(40)24(15)20)29(39)23-14(28(16)38)6-5-7-17(23)34/h5-8,12-13,18-22,26-27,31,34-37,40,42H,9-11H2,1-4H3/t12?,13?,18?,19?,20-,21?,22?,26-,27?,31?,33+/m0/s1
InChIKeyARHCERKSYCUZKP-YHDFZSLGSA-N
MW658.65 g/mol
LogP1.08
Rot. Bonds5

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

methyl (1R,2R,4S)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (PubChem CID 2754651) has the molecular formula C33H38O14 and a molecular weight of 658.65 g/mol. Its IUPAC name is methyl (1R,2R,4S)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
PubChem CID2754651
Molecular FormulaC33H38O14
Molecular Weight658.65 g/mol
Exact Mass658.23
IUPAC Namemethyl (1R,2R,4S)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILESCOC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](OC2CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O2)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C33H38O14/c1-12-27(37)18(35)9-22(44-12)47-31-13(2)45-21(10-19(31)36)46-20-11-33(3,42)26(32(41)43-4)15-8-16-25(30(40)24(15)20)29(39)23-14(28(16)38)6-5-7-17(23)34/h5-8,12-13,18-22,26-27,31,34-37,40,42H,9-11H2,1-4H3/t12?,13?,18?,19?,20-,21?,22?,26-,27?,31?,33+/m0/s1
InChIKeyARHCERKSYCUZKP-YHDFZSLGSA-N
XLogP1.08
TPSA218.74 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.65
LogP ≤ 51.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (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-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 163029503
methyl (1R,2R)-4-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 177496457
methyl (1R,2R,4S)-4-[(2R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 59603121
methyl (1R,2R,4S)-4-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 124584084
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
methyl (1R,2R,4S)-4-[(2S,4S,5S,6R)-4-(dimethylamino)-5-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,6S)-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-tetracene-1-carboxylate
CID 124747801
methyl (1R,2R,4S)-4-[(5S,6S)-4-(dimethylamino)-5-[(2R,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2S,6S)-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-tetracene-1-carboxylate
CID 123134262
methyl (1S,2R,4S)-4-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 44584032
methyl (1R,2R,4S)-4-[(2R,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-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-tetracene-1-carboxylate;hydrochloride
CID 118117750
methyl (1R,2R,4S)-4-[(2R,4S,5S,6R)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 162951762
methyl (1R,2R,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 163024726
methyl 4-[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 13050756

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
The IUPAC name of methyl (1R,2R,4S)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (CID 2754651) is methyl (1R,2R,4S)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,4S)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate is COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](OC2CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O2)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O.
What is the InChIKey of methyl (1R,2R,4S)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
The InChIKey is ARHCERKSYCUZKP-YHDFZSLGSA-N. The full InChI is InChI=1S/C33H38O14/c1-12-27(37)18(35)9-22(44-12)47-31-13(2)45-21(10-19(31)36)46-20-11-33(3,42)26(32(41)43-4)15-8-16-25(30(40)24(15)20)29(39)23-14(28(16)38)6-5-7-17(23)34/h5-8,12-13,18-22,26-27,31,34-37,40,42H,9-11H2,1-4H3/t12?,13?,18?,19?,20-,21?,22?,26-,27?,31?,33+/m0/s1.
What are the key properties of methyl (1R,2R,4S)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
methyl (1R,2R,4S)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate has a molecular weight of 658.65 g/mol, XLogP of 1.08, 5 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate is sourced from PubChem (CID 2754651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).