(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

C43H50O16 — CID 71482608

About (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 71482608) has the molecular formula C43H50O16 and a molecular weight of 822.86 g/mol. Its IUPAC name is (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

Molecular Properties

• Compound Name: (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• PubChem CID: 71482608
• Molecular Formula: C43H50O16
• Molecular Weight: 822.86 g/mol
• Exact Mass: 822.31
• IUPAC Name: (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• SMILES: C[C@@H]1O[C@@H](O[C@H]2CCC(O[C@H]3[C@H](O)C[C@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@@]5(O)C(=O)C[C@](C)(O[C@H]6CCC(=O)[C@H](C)O6)C[C@@]5(O)C=C4)O[C@@H]3C)O[C@H]2C)C=CC1=O
• InChI: InChI=1S/C43H50O16/c1-19-26(44)8-11-32(54-19)57-29-10-13-33(56-21(29)3)58-40-22(4)53-30(16-28(40)46)23-6-7-24-35(37(23)48)38(49)25-14-15-42(51)18-41(5,59-34-12-9-27(45)20(2)55-34)17-31(47)43(42,52)36(25)39(24)50/h6-8,11,14-15,19-22,28-30,32-34,40,46,48,51-52H,9-10,12-13,16-18H2,1-5H3/t19-,20-,21-,22+,28+,29-,30+,32-,33?,34-,40+,41-,42-,43-/m0/s1
• InChIKey: BYHXPGWAHOULDV-MISNRDQLSA-N
• XLogP: 2.71
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.86
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

The IUPAC name of (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (CID 71482608) is (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

What is the SMILES notation for (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

The canonical SMILES for (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is C[C@@H]1O[C@@H](O[C@H]2CCC(O[C@H]3[C@H](O)C[C@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@@]5(O)C(=O)C[C@](C)(O[C@H]6CCC(=O)[C@H](C)O6)C[C@@]5(O)C=C4)O[C@@H]3C)O[C@H]2C)C=CC1=O.

What is the InChIKey of (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

The InChIKey is BYHXPGWAHOULDV-MISNRDQLSA-N. The full InChI is InChI=1S/C43H50O16/c1-19-26(44)8-11-32(54-19)57-29-10-13-33(56-21(29)3)58-40-22(4)53-30(16-28(40)46)23-6-7-24-35(37(23)48)38(49)25-14-15-42(51)18-41(5,59-34-12-9-27(45)20(2)55-34)17-31(47)43(42,52)36(25)39(24)50/h6-8,11,14-15,19-22,28-30,32-34,40,46,48,51-52H,9-10,12-13,16-18H2,1-5H3/t19-,20-,21-,22+,28+,29-,30+,32-,33?,34-,40+,41-,42-,43-/m0/s1.

What are the key properties of (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione has a molecular weight of 822.86 g/mol, XLogP of 2.71, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 71482608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).