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

C49H58O18 — CID 163065799

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

(3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,5S,6R)-6-methyl-5-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,5R,6R)-6-methyl-5-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 163065799) has the molecular formula C49H58O18 and a molecular weight of 934.99 g/mol. Its IUPAC name is (3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,5S,6R)-6-methyl-5-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,5R,6R)-6-methyl-5-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

Molecular Properties

• Compound Name: (3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,5S,6R)-6-methyl-5-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,5R,6R)-6-methyl-5-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• PubChem CID: 163065799
• Molecular Formula: C49H58O18
• Molecular Weight: 934.99 g/mol
• Exact Mass: 934.36
• IUPAC Name: (3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,5S,6R)-6-methyl-5-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,5R,6R)-6-methyl-5-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• SMILES: C[C@@H]1O[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@@]3(O)C(=O)C[C@](C)(O[C@H]4CC[C@@H](O[C@H]5C=CC(=O)[C@@H](C)O5)[C@@H](C)O4)C[C@]3(O)C=C2)C[C@H](O)[C@H]1O[C@@H]1CC[C@H](O[C@H]2C=CC(=O)[C@@H](C)O2)[C@@H](C)O1
• InChI: InChI=1S/C49H58O18/c1-22-30(50)9-13-37(60-22)64-33-11-15-39(62-24(33)3)66-46-26(5)59-35(19-32(46)52)27-7-8-28-41(43(27)54)44(55)29-17-18-48(57)21-47(6,20-36(53)49(48,58)42(29)45(28)56)67-40-16-12-34(25(4)63-40)65-38-14-10-31(51)23(2)61-38/h7-10,13-14,17-18,22-26,32-35,37-40,46,52,54,57-58H,11-12,15-16,19-21H2,1-6H3/t22-,23-,24-,25-,26+,32+,33+,34-,35-,37+,38+,39-,40+,46+,47+,48-,49+/m1/s1
• InChIKey: YHSTYYHRDFATAQ-TVBIOPNWSA-N
• XLogP: 3.39
• TPSA: 249.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.99
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,5S,6R)-6-methyl-5-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,5R,6R)-6-methyl-5-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (CID 163065799) is (3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,5S,6R)-6-methyl-5-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,5R,6R)-6-methyl-5-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

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

The canonical SMILES for (3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,5S,6R)-6-methyl-5-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,5R,6R)-6-methyl-5-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is C[C@@H]1O[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@@]3(O)C(=O)C[C@](C)(O[C@H]4CC[C@@H](O[C@H]5C=CC(=O)[C@@H](C)O5)[C@@H](C)O4)C[C@]3(O)C=C2)C[C@H](O)[C@H]1O[C@@H]1CC[C@H](O[C@H]2C=CC(=O)[C@@H](C)O2)[C@@H](C)O1.

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

The InChIKey is YHSTYYHRDFATAQ-TVBIOPNWSA-N. The full InChI is InChI=1S/C49H58O18/c1-22-30(50)9-13-37(60-22)64-33-11-15-39(62-24(33)3)66-46-26(5)59-35(19-32(46)52)27-7-8-28-41(43(27)54)44(55)29-17-18-48(57)21-47(6,20-36(53)49(48,58)42(29)45(28)56)67-40-16-12-34(25(4)63-40)65-38-14-10-31(51)23(2)61-38/h7-10,13-14,17-18,22-26,32-35,37-40,46,52,54,57-58H,11-12,15-16,19-21H2,1-6H3/t22-,23-,24-,25-,26+,32+,33+,34-,35-,37+,38+,39-,40+,46+,47+,48-,49+/m1/s1.

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

(3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,5S,6R)-6-methyl-5-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,5R,6R)-6-methyl-5-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione has a molecular weight of 934.99 g/mol, XLogP of 3.39, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,5S,6R)-6-methyl-5-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,5R,6R)-6-methyl-5-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 163065799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).