[(2R,3R,4R,6R)-6-[(1S,4R,4aS,5S,6S,12bS)-4,5-diacetyloxy-1,4a,6,8,12b-pentahydroxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-9-yl]-3-hydroxy-2-methyloxan-4-yl] benzoate

C36H36O15 — CID 10699964

IUPAC[(2R,3R,4R,6R)-6-[(1S,4R,4aS,5S,6S,12bS)-4,5-diacetyloxy-1,4a,6,8,12b-pentahydroxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-9-yl]-3-hydroxy-2-methyloxan-4-yl] benzoate
SMILESCC(=O)O[C@@H]1C(C)=C[C@H](O)[C@@]2(O)C3=C(C(=O)c4c(ccc([C@H]5C[C@@H](OC(=O)c6ccccc6)[C@H](O)[C@@H](C)O5)c4O)C3=O)[C@H](O)[C@H](OC(C)=O)[C@@]12O
InChIInChI=1S/C36H36O15/c1-14-12-23(39)35(46)26-25(31(44)33(50-17(4)38)36(35,47)32(14)49-16(3)37)30(43)24-20(29(26)42)11-10-19(28(24)41)21-13-22(27(40)15(2)48-21)51-34(45)18-8-6-5-7-9-18/h5-12,15,21-23,27,31-33,39-41,44,46-47H,13H2,1-4H3/t15-,21-,22-,23+,27-,31+,32-,33+,35-,36+/m1/s1
InChIKeyOVBRMEXWNDRNLX-STNSRXOQSA-N
MW708.67 g/mol
LogP0.53
Rot. Bonds5

About [(2R,3R,4R,6R)-6-[(1S,4R,4aS,5S,6S,12bS)-4,5-diacetyloxy-1,4a,6,8,12b-pentahydroxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-9-yl]-3-hydroxy-2-methyloxan-4-yl] benzoate

[(2R,3R,4R,6R)-6-[(1S,4R,4aS,5S,6S,12bS)-4,5-diacetyloxy-1,4a,6,8,12b-pentahydroxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-9-yl]-3-hydroxy-2-methyloxan-4-yl] benzoate (PubChem CID 10699964) has the molecular formula C36H36O15 and a molecular weight of 708.67 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-6-[(1S,4R,4aS,5S,6S,12bS)-4,5-diacetyloxy-1,4a,6,8,12b-pentahydroxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-9-yl]-3-hydroxy-2-methyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,6R)-6-[(1S,4R,4aS,5S,6S,12bS)-4,5-diacetyloxy-1,4a,6,8,12b-pentahydroxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-9-yl]-3-hydroxy-2-methyloxan-4-yl] benzoate
PubChem CID10699964
Molecular FormulaC36H36O15
Molecular Weight708.67 g/mol
Exact Mass708.21
IUPAC Name[(2R,3R,4R,6R)-6-[(1S,4R,4aS,5S,6S,12bS)-4,5-diacetyloxy-1,4a,6,8,12b-pentahydroxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-9-yl]-3-hydroxy-2-methyloxan-4-yl] benzoate
SMILESCC(=O)O[C@@H]1C(C)=C[C@H](O)[C@@]2(O)C3=C(C(=O)c4c(ccc([C@H]5C[C@@H](OC(=O)c6ccccc6)[C@H](O)[C@@H](C)O5)c4O)C3=O)[C@H](O)[C@H](OC(C)=O)[C@@]12O
InChIInChI=1S/C36H36O15/c1-14-12-23(39)35(46)26-25(31(44)33(50-17(4)38)36(35,47)32(14)49-16(3)37)30(43)24-20(29(26)42)11-10-19(28(24)41)21-13-22(27(40)15(2)48-21)51-34(45)18-8-6-5-7-9-18/h5-12,15,21-23,27,31-33,39-41,44,46-47H,13H2,1-4H3/t15-,21-,22-,23+,27-,31+,32-,33+,35-,36+/m1/s1
InChIKeyOVBRMEXWNDRNLX-STNSRXOQSA-N
XLogP0.53
TPSA243.65 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.67
LogP ≤ 50.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,6R)-6-[(1S,4R,4aS,5S,6S,12bS)-4,5-diacetyloxy-1,4a,6,8,12b-pentahydroxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-9-yl]-3-hydroxy-2-methyloxan-4-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 78183248
(3R,4aR,12bS)-3,4a,8-trihydroxy-9-[(4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 118701135
(3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162931640
(5S,6S)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5,6-dimethoxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
CID 139590640
[(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate
CID 10435207
2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 162888267
methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 85096908
[(1R,2S,3S,4R)-1,3-diacetyloxy-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide
CID 163156020
9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162850557
9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione
CID 139590638
[(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 164669923
3,4a,8-trihydroxy-9-[5-hydroxy-4-[5-(4-hydroxy-6-methyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162925375

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6R)-6-[(1S,4R,4aS,5S,6S,12bS)-4,5-diacetyloxy-1,4a,6,8,12b-pentahydroxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-9-yl]-3-hydroxy-2-methyloxan-4-yl] benzoate?
The IUPAC name of [(2R,3R,4R,6R)-6-[(1S,4R,4aS,5S,6S,12bS)-4,5-diacetyloxy-1,4a,6,8,12b-pentahydroxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-9-yl]-3-hydroxy-2-methyloxan-4-yl] benzoate (CID 10699964) is [(2R,3R,4R,6R)-6-[(1S,4R,4aS,5S,6S,12bS)-4,5-diacetyloxy-1,4a,6,8,12b-pentahydroxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-9-yl]-3-hydroxy-2-methyloxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,6R)-6-[(1S,4R,4aS,5S,6S,12bS)-4,5-diacetyloxy-1,4a,6,8,12b-pentahydroxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-9-yl]-3-hydroxy-2-methyloxan-4-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,6R)-6-[(1S,4R,4aS,5S,6S,12bS)-4,5-diacetyloxy-1,4a,6,8,12b-pentahydroxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-9-yl]-3-hydroxy-2-methyloxan-4-yl] benzoate is CC(=O)O[C@@H]1C(C)=C[C@H](O)[C@@]2(O)C3=C(C(=O)c4c(ccc([C@H]5C[C@@H](OC(=O)c6ccccc6)[C@H](O)[C@@H](C)O5)c4O)C3=O)[C@H](O)[C@H](OC(C)=O)[C@@]12O.
What is the InChIKey of [(2R,3R,4R,6R)-6-[(1S,4R,4aS,5S,6S,12bS)-4,5-diacetyloxy-1,4a,6,8,12b-pentahydroxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-9-yl]-3-hydroxy-2-methyloxan-4-yl] benzoate?
The InChIKey is OVBRMEXWNDRNLX-STNSRXOQSA-N. The full InChI is InChI=1S/C36H36O15/c1-14-12-23(39)35(46)26-25(31(44)33(50-17(4)38)36(35,47)32(14)49-16(3)37)30(43)24-20(29(26)42)11-10-19(28(24)41)21-13-22(27(40)15(2)48-21)51-34(45)18-8-6-5-7-9-18/h5-12,15,21-23,27,31-33,39-41,44,46-47H,13H2,1-4H3/t15-,21-,22-,23+,27-,31+,32-,33+,35-,36+/m1/s1.
What are the key properties of [(2R,3R,4R,6R)-6-[(1S,4R,4aS,5S,6S,12bS)-4,5-diacetyloxy-1,4a,6,8,12b-pentahydroxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-9-yl]-3-hydroxy-2-methyloxan-4-yl] benzoate?
[(2R,3R,4R,6R)-6-[(1S,4R,4aS,5S,6S,12bS)-4,5-diacetyloxy-1,4a,6,8,12b-pentahydroxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-9-yl]-3-hydroxy-2-methyloxan-4-yl] benzoate has a molecular weight of 708.67 g/mol, XLogP of 0.53, 5 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6R)-6-[(1S,4R,4aS,5S,6S,12bS)-4,5-diacetyloxy-1,4a,6,8,12b-pentahydroxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-9-yl]-3-hydroxy-2-methyloxan-4-yl] benzoate is sourced from PubChem (CID 10699964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).