(2S,3S,4aR,12bS)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

C31H36O18S — CID 124866699

IUPAC(2S,3S,4aR,12bS)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILESC[C@]1(O)C[C@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3S)=CC3=C(C(=O)c4cccc(O)c4C3=O)[C@@]2(O)C(=O)[C@H]1O
InChIInChI=1S/C31H36O18S/c1-29(44)8-30(49-27-23(41)21(39)19(37)12(6-32)46-27)14(48-28-24(50)22(40)20(38)13(7-33)47-28)5-10-16(31(30,45)26(43)25(29)42)18(36)9-3-2-4-11(34)15(9)17(10)35/h2-5,12-13,19-25,27-28,32-34,37-42,44-45,50H,6-8H2,1H3/t12-,13-,19-,20-,21+,22+,23-,24-,25-,27-,28-,29+,30+,31-/m1/s1
InChIKeyGTNPVPDWWGQDMU-LNYQXHLZSA-N
MW728.68 g/mol
LogP-4.91
Rot. Bonds6

About (2S,3S,4aR,12bS)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

(2S,3S,4aR,12bS)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 124866699) has the molecular formula C31H36O18S and a molecular weight of 728.68 g/mol. Its IUPAC name is (2S,3S,4aR,12bS)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

Molecular Properties

Compound Name(2S,3S,4aR,12bS)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
PubChem CID124866699
Molecular FormulaC31H36O18S
Molecular Weight728.68 g/mol
Exact Mass728.16
IUPAC Name(2S,3S,4aR,12bS)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILESC[C@]1(O)C[C@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3S)=CC3=C(C(=O)c4cccc(O)c4C3=O)[C@@]2(O)C(=O)[C@H]1O
InChIInChI=1S/C31H36O18S/c1-29(44)8-30(49-27-23(41)21(39)19(37)12(6-32)46-27)14(48-28-24(50)22(40)20(38)13(7-33)47-28)5-10-16(31(30,45)26(43)25(29)42)18(36)9-3-2-4-11(34)15(9)17(10)35/h2-5,12-13,19-25,27-28,32-34,37-42,44-45,50H,6-8H2,1H3/t12-,13-,19-,20-,21+,22+,23-,24-,25-,27-,28-,29+,30+,31-/m1/s1
InChIKeyGTNPVPDWWGQDMU-LNYQXHLZSA-N
XLogP-4.91
TPSA310.66 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.68
LogP ≤ 5-4.91
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,3S,4aR,12bS)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione with MolForge

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Related Compounds

(2S,3S,4aR,12bR)-5-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162965867
(2S,3R,4aS,12bR)-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8-trihydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162851613
1-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 6713893
potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 54600548
1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 59121626
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 101041528
(10R)-8,10-dihydroxy-3-methyl-1,10-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracen-9-one
CID 162888397
8-hydroxy-3-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 163006337
1-hydroxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 162983361
1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 25133288
1,8-dihydroxy-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]anthracene-9,10-dione
CID 101405539
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 3262722

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,12bS)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The IUPAC name of (2S,3S,4aR,12bS)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (CID 124866699) is (2S,3S,4aR,12bS)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.
What is the SMILES notation for (2S,3S,4aR,12bS)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The canonical SMILES for (2S,3S,4aR,12bS)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is C[C@]1(O)C[C@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3S)=CC3=C(C(=O)c4cccc(O)c4C3=O)[C@@]2(O)C(=O)[C@H]1O.
What is the InChIKey of (2S,3S,4aR,12bS)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The InChIKey is GTNPVPDWWGQDMU-LNYQXHLZSA-N. The full InChI is InChI=1S/C31H36O18S/c1-29(44)8-30(49-27-23(41)21(39)19(37)12(6-32)46-27)14(48-28-24(50)22(40)20(38)13(7-33)47-28)5-10-16(31(30,45)26(43)25(29)42)18(36)9-3-2-4-11(34)15(9)17(10)35/h2-5,12-13,19-25,27-28,32-34,37-42,44-45,50H,6-8H2,1H3/t12-,13-,19-,20-,21+,22+,23-,24-,25-,27-,28-,29+,30+,31-/m1/s1.
What are the key properties of (2S,3S,4aR,12bS)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
(2S,3S,4aR,12bS)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione has a molecular weight of 728.68 g/mol, XLogP of -4.91, 6 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,12bS)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 124866699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).