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

C43H50O16 — CID 11765959

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

(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 11765959) 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-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

Molecular Properties

• Compound Name: (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• PubChem CID: 11765959
• Molecular Formula: C43H50O16
• Molecular Weight: 822.86 g/mol
• Exact Mass: 822.31
• IUPAC Name: (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• SMILES: CC1OC(OC2C(O)CC(c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O)C(=O)C[C@](C)(OC5CCC(OC6CCC(=O)C(C)O6)C(C)O5)C[C@@]4(O)C=C3)OC2C)C=CC1=O
• InChI: InChI=1S/C43H50O16/c1-19-26(44)8-11-32(54-19)57-29-10-13-34(56-21(29)3)59-41(5)17-31(47)43(52)36-25(14-15-42(43,51)18-41)38(49)35-24(39(36)50)7-6-23(37(35)48)30-16-28(46)40(22(4)53-30)58-33-12-9-27(45)20(2)55-33/h6-7,9,12,14-15,19-22,28-30,32-34,40,46,48,51-52H,8,10-11,13,16-18H2,1-5H3/t19?,20?,21?,22?,28?,29?,30?,32?,33?,34?,40?,41-,42-,43-/m0/s1
• InChIKey: VWFXKMIXHGVTNY-LEVZTQKESA-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-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

The IUPAC name of (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (CID 11765959) is (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-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-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

The canonical SMILES for (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is CC1OC(OC2C(O)CC(c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O)C(=O)C[C@](C)(OC5CCC(OC6CCC(=O)C(C)O6)C(C)O5)C[C@@]4(O)C=C3)OC2C)C=CC1=O.

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

The InChIKey is VWFXKMIXHGVTNY-LEVZTQKESA-N. The full InChI is InChI=1S/C43H50O16/c1-19-26(44)8-11-32(54-19)57-29-10-13-34(56-21(29)3)59-41(5)17-31(47)43(52)36-25(14-15-42(43,51)18-41)38(49)35-24(39(36)50)7-6-23(37(35)48)30-16-28(46)40(22(4)53-30)58-33-12-9-27(45)20(2)55-33/h6-7,9,12,14-15,19-22,28-30,32-34,40,46,48,51-52H,8,10-11,13,16-18H2,1-5H3/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-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-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-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 11765959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).