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

C37H38O14 — CID 102200779

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

(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 102200779) has the molecular formula C37H38O14 and a molecular weight of 706.70 g/mol. Its IUPAC name is (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

Molecular Properties

• Compound Name: (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• PubChem CID: 102200779
• Molecular Formula: C37H38O14
• Molecular Weight: 706.70 g/mol
• Exact Mass: 706.23
• IUPAC Name: (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• SMILES: CC1OC(O[C@H]2[C@H](C)O[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O)C(=O)C[C@](C)(OC5C=CC(=O)C(C)O5)C[C@@]4(O)C=C3)C[C@@H]2O)C=CC1=O
• InChI: InChI=1S/C37H38O14/c1-16-22(38)7-9-27(48-16)50-34-18(3)47-25(13-24(34)40)19-5-6-20-29(31(19)42)32(43)21-11-12-36(45)15-35(4,51-28-10-8-23(39)17(2)49-28)14-26(41)37(36,46)30(21)33(20)44/h5-12,16-18,24-25,27-28,34,40,42,45-46H,13-15H2,1-4H3/t16?,17?,18-,24-,25-,27?,28?,34-,35-,36-,37-/m0/s1
• InChIKey: AVSWGYVEQIWPCT-BWLLDPINSA-N
• XLogP: 1.57
• TPSA: 212.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.70
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

The IUPAC name of (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (CID 102200779) is (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[(6-methyl-5-oxo-2H-pyran-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-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

The canonical SMILES for (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is CC1OC(O[C@H]2[C@H](C)O[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O)C(=O)C[C@](C)(OC5C=CC(=O)C(C)O5)C[C@@]4(O)C=C3)C[C@@H]2O)C=CC1=O.

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

The InChIKey is AVSWGYVEQIWPCT-BWLLDPINSA-N. The full InChI is InChI=1S/C37H38O14/c1-16-22(38)7-9-27(48-16)50-34-18(3)47-25(13-24(34)40)19-5-6-20-29(31(19)42)32(43)21-11-12-36(45)15-35(4,51-28-10-8-23(39)17(2)49-28)14-26(41)37(36,46)30(21)33(20)44/h5-12,16-18,24-25,27-28,34,40,42,45-46H,13-15H2,1-4H3/t16?,17?,18-,24-,25-,27?,28?,34-,35-,36-,37-/m0/s1.

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

(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione has a molecular weight of 706.70 g/mol, XLogP of 1.57, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 102200779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).