(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

C37H46O20S — CID 162851613

About (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

(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 (PubChem CID 162851613) has the molecular formula C37H46O20S and a molecular weight of 842.82 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 162851613
• Molecular Formula: C37H46O20S
• Molecular Weight: 842.82 g/mol
• Exact Mass: 842.23
• IUPAC Name: (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
• SMILES: CC1OC(O[C@@]23C(=O)[C@@H](O)[C@](C)(O)C[C@]2(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2S)=CC2=C3C(=O)c3cccc(O)c3C2=O)CCC1O
• InChI: InChI=1S/C37H46O20S/c1-12-15(40)6-7-20(52-12)56-37-22-14(23(42)21-13(24(22)43)4-3-5-16(21)41)8-19(55-34-30(58)28(47)26(45)18(10-39)54-34)36(37,11-35(2,51)31(49)32(37)50)57-33-29(48)27(46)25(44)17(9-38)53-33/h3-5,8,12,15,17-18,20,25-31,33-34,38-41,44-49,51,58H,6-7,9-11H2,1-2H3/t12?,15?,17?,18?,20?,25?,26?,27?,28?,29?,30?,31-,33?,34?,35-,36+,37+/m1/s1
• InChIKey: KEUROTUPDRFQFB-XNRUVCDCSA-N
• XLogP: -4.00
• TPSA: 329.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.82
LogP ≤ 5	-4.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1OC(O[C@@]23C(=O)[C@@H](O)[C@](C)(O)C[C@]2(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2S)=CC2=C3C(=O)c3cccc(O)c3C2=O)CCC1O.

What is the InChIKey of (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?

The InChIKey is KEUROTUPDRFQFB-XNRUVCDCSA-N. The full InChI is InChI=1S/C37H46O20S/c1-12-15(40)6-7-20(52-12)56-37-22-14(23(42)21-13(24(22)43)4-3-5-16(21)41)8-19(55-34-30(58)28(47)26(45)18(10-39)54-34)36(37,11-35(2,51)31(49)32(37)50)57-33-29(48)27(46)25(44)17(9-38)53-33/h3-5,8,12,15,17-18,20,25-31,33-34,38-41,44-49,51,58H,6-7,9-11H2,1-2H3/t12?,15?,17?,18?,20?,25?,26?,27?,28?,29?,30?,31-,33?,34?,35-,36+,37+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 842.82 g/mol, XLogP of -4.00, 8 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 162851613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).