(3S,4aR,12bR)-4a,12b-dihydroxy-9-[(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

C37H38O13 — CID 163087019

About (3S,4aR,12bR)-4a,12b-dihydroxy-9-[(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

(3S,4aR,12bR)-4a,12b-dihydroxy-9-[(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 163087019) has the molecular formula C37H38O13 and a molecular weight of 690.70 g/mol. Its IUPAC name is (3S,4aR,12bR)-4a,12b-dihydroxy-9-[(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: (3S,4aR,12bR)-4a,12b-dihydroxy-9-[(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: 163087019
• Molecular Formula: C37H38O13
• Molecular Weight: 690.70 g/mol
• Exact Mass: 690.23
• IUPAC Name: (3S,4aR,12bR)-4a,12b-dihydroxy-9-[(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)OC(c3ccc4c(c3)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/C37H38O13/c1-17-24(38)7-9-29(47-17)49-34-19(3)46-27(14-26(34)40)20-5-6-21-23(13-20)32(42)22-11-12-36(44)16-35(4,50-30-10-8-25(39)18(2)48-30)15-28(41)37(36,45)31(22)33(21)43/h5-13,17-19,26-27,29-30,34,40,44-45H,14-16H2,1-4H3/t17?,18?,19-,26-,27?,29?,30?,34-,35+,36-,37+/m0/s1
• InChIKey: PZPYFHGQPXXVDA-REYGTLJNSA-N
• XLogP: 1.87
• TPSA: 192.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.70
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,12bR)-4a,12b-dihydroxy-9-[(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 (3S,4aR,12bR)-4a,12b-dihydroxy-9-[(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 163087019) is (3S,4aR,12bR)-4a,12b-dihydroxy-9-[(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 (3S,4aR,12bR)-4a,12b-dihydroxy-9-[(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 (3S,4aR,12bR)-4a,12b-dihydroxy-9-[(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)OC(c3ccc4c(c3)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 (3S,4aR,12bR)-4a,12b-dihydroxy-9-[(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 PZPYFHGQPXXVDA-REYGTLJNSA-N. The full InChI is InChI=1S/C37H38O13/c1-17-24(38)7-9-29(47-17)49-34-19(3)46-27(14-26(34)40)20-5-6-21-23(13-20)32(42)22-11-12-36(44)16-35(4,50-30-10-8-25(39)18(2)48-30)15-28(41)37(36,45)31(22)33(21)43/h5-13,17-19,26-27,29-30,34,40,44-45H,14-16H2,1-4H3/t17?,18?,19-,26-,27?,29?,30?,34-,35+,36-,37+/m0/s1.

What are the key properties of (3S,4aR,12bR)-4a,12b-dihydroxy-9-[(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?

(3S,4aR,12bR)-4a,12b-dihydroxy-9-[(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 690.70 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,12bR)-4a,12b-dihydroxy-9-[(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 163087019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).