(3S,4aR,12bR)-4a,8,12b-trihydroxy-9-[(1R,3R,5S,6R,8R,10S,12S,14S)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3-methyl-3-[(2S,5R,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

C43H50O16 — CID 163002657

About (3S,4aR,12bR)-4a,8,12b-trihydroxy-9-[(1R,3R,5S,6R,8R,10S,12S,14S)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3-methyl-3-[(2S,5R,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

(3S,4aR,12bR)-4a,8,12b-trihydroxy-9-[(1R,3R,5S,6R,8R,10S,12S,14S)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3-methyl-3-[(2S,5R,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 163002657) has the molecular formula C43H50O16 and a molecular weight of 822.86 g/mol. Its IUPAC name is (3S,4aR,12bR)-4a,8,12b-trihydroxy-9-[(1R,3R,5S,6R,8R,10S,12S,14S)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3-methyl-3-[(2S,5R,6S)-6-methyl-5-[[(2R,6S)-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: (3S,4aR,12bR)-4a,8,12b-trihydroxy-9-[(1R,3R,5S,6R,8R,10S,12S,14S)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3-methyl-3-[(2S,5R,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• PubChem CID: 163002657
• Molecular Formula: C43H50O16
• Molecular Weight: 822.86 g/mol
• Exact Mass: 822.31
• IUPAC Name: (3S,4aR,12bR)-4a,8,12b-trihydroxy-9-[(1R,3R,5S,6R,8R,10S,12S,14S)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3-methyl-3-[(2S,5R,6S)-6-methyl-5-[[(2R,6S)-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](O[C@@H]2CC[C@H](O[C@]3(C)CC(=O)[C@@]4(O)C5=C(C=C[C@]4(O)C3)C(=O)c3c(ccc([C@@H]4C[C@@H]6O[C@@H]7C[C@@H](O)[C@H](C)O[C@@H]7O[C@@H]6[C@H](C)O4)c3O)C5=O)O[C@H]2C)C=CC1=O
• InChI: InChI=1S/C43H50O16/c1-18-25(44)8-10-32(53-18)57-27-9-11-33(54-20(27)3)59-41(5)16-31(46)43(51)35-24(12-13-42(43,50)17-41)37(48)34-23(38(35)49)7-6-22(36(34)47)28-15-29-39(21(4)52-28)58-40-30(56-29)14-26(45)19(2)55-40/h6-8,10,12-13,18-21,26-30,32-33,39-40,45,47,50-51H,9,11,14-17H2,1-5H3/t18-,19-,20-,21-,26+,27+,28-,29-,30+,32-,33-,39+,40+,41+,42-,43+/m0/s1
• InChIKey: RILCLFZXOSENQY-MCKRGFSNSA-N
• XLogP: 2.52
• TPSA: 223.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.86
LogP ≤ 5	2.52
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 (3S,4aR,12bR)-4a,8,12b-trihydroxy-9-[(1R,3R,5S,6R,8R,10S,12S,14S)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3-methyl-3-[(2S,5R,6S)-6-methyl-5-[[(2R,6S)-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 (3S,4aR,12bR)-4a,8,12b-trihydroxy-9-[(1R,3R,5S,6R,8R,10S,12S,14S)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3-methyl-3-[(2S,5R,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (CID 163002657) is (3S,4aR,12bR)-4a,8,12b-trihydroxy-9-[(1R,3R,5S,6R,8R,10S,12S,14S)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3-methyl-3-[(2S,5R,6S)-6-methyl-5-[[(2R,6S)-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 (3S,4aR,12bR)-4a,8,12b-trihydroxy-9-[(1R,3R,5S,6R,8R,10S,12S,14S)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3-methyl-3-[(2S,5R,6S)-6-methyl-5-[[(2R,6S)-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 (3S,4aR,12bR)-4a,8,12b-trihydroxy-9-[(1R,3R,5S,6R,8R,10S,12S,14S)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3-methyl-3-[(2S,5R,6S)-6-methyl-5-[[(2R,6S)-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](O[C@@H]2CC[C@H](O[C@]3(C)CC(=O)[C@@]4(O)C5=C(C=C[C@]4(O)C3)C(=O)c3c(ccc([C@@H]4C[C@@H]6O[C@@H]7C[C@@H](O)[C@H](C)O[C@@H]7O[C@@H]6[C@H](C)O4)c3O)C5=O)O[C@H]2C)C=CC1=O.

What is the InChIKey of (3S,4aR,12bR)-4a,8,12b-trihydroxy-9-[(1R,3R,5S,6R,8R,10S,12S,14S)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3-methyl-3-[(2S,5R,6S)-6-methyl-5-[[(2R,6S)-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 RILCLFZXOSENQY-MCKRGFSNSA-N. The full InChI is InChI=1S/C43H50O16/c1-18-25(44)8-10-32(53-18)57-27-9-11-33(54-20(27)3)59-41(5)16-31(46)43(51)35-24(12-13-42(43,50)17-41)37(48)34-23(38(35)49)7-6-22(36(34)47)28-15-29-39(21(4)52-28)58-40-30(56-29)14-26(45)19(2)55-40/h6-8,10,12-13,18-21,26-30,32-33,39-40,45,47,50-51H,9,11,14-17H2,1-5H3/t18-,19-,20-,21-,26+,27+,28-,29-,30+,32-,33-,39+,40+,41+,42-,43+/m0/s1.

What are the key properties of (3S,4aR,12bR)-4a,8,12b-trihydroxy-9-[(1R,3R,5S,6R,8R,10S,12S,14S)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3-methyl-3-[(2S,5R,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

(3S,4aR,12bR)-4a,8,12b-trihydroxy-9-[(1R,3R,5S,6R,8R,10S,12S,14S)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3-methyl-3-[(2S,5R,6S)-6-methyl-5-[[(2R,6S)-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 822.86 g/mol, XLogP of 2.52, 5 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,12bR)-4a,8,12b-trihydroxy-9-[(1R,3R,5S,6R,8R,10S,12S,14S)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3-methyl-3-[(2S,5R,6S)-6-methyl-5-[[(2R,6S)-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 163002657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).