9-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

C43H56O16 — CID 10418027

About 9-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

9-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 10418027) has the molecular formula C43H56O16 and a molecular weight of 828.90 g/mol. Its IUPAC name is 9-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

Molecular Properties

• Compound Name: 9-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• PubChem CID: 10418027
• Molecular Formula: C43H56O16
• Molecular Weight: 828.90 g/mol
• Exact Mass: 828.36
• IUPAC Name: 9-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• SMILES: C[C@@H]1OC(c2ccc3c(c2O)C(=O)C2=C(C3=O)C3(O)C(=O)CC(C)(O[C@H]4CC[C@H](O[C@H]5CC[C@@H](O[C@@H]6CC[C@@H](O)[C@H](C)O6)[C@H](C)O5)[C@H](C)O4)CC3(O)C=C2)C[C@@H](O)[C@H]1O
• InChI: InChI=1S/C43H56O16/c1-19-26(44)8-11-32(54-19)57-28-9-12-33(55-20(28)2)58-29-10-13-34(56-21(29)3)59-41(5)17-31(46)43(52)36-25(14-15-42(43,51)18-41)39(49)35-24(40(36)50)7-6-23(38(35)48)30-16-27(45)37(47)22(4)53-30/h6-7,14-15,19-22,26-30,32-34,37,44-45,47-48,51-52H,8-13,16-18H2,1-5H3/t19-,20-,21-,22-,26+,27+,28+,29-,30?,32+,33-,34-,37-,41?,42?,43?/m0/s1
• InChIKey: GDYLFNIZUODTFT-MXYZDAEISA-N
• XLogP: 2.52
• TPSA: 237.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.90
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	6
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 9-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

The IUPAC name of 9-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (CID 10418027) is 9-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

What is the SMILES notation for 9-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

The canonical SMILES for 9-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is C[C@@H]1OC(c2ccc3c(c2O)C(=O)C2=C(C3=O)C3(O)C(=O)CC(C)(O[C@H]4CC[C@H](O[C@H]5CC[C@@H](O[C@@H]6CC[C@@H](O)[C@H](C)O6)[C@H](C)O5)[C@H](C)O4)CC3(O)C=C2)C[C@@H](O)[C@H]1O.

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

The InChIKey is GDYLFNIZUODTFT-MXYZDAEISA-N. The full InChI is InChI=1S/C43H56O16/c1-19-26(44)8-11-32(54-19)57-28-9-12-33(55-20(28)2)58-29-10-13-34(56-21(29)3)59-41(5)17-31(46)43(52)36-25(14-15-42(43,51)18-41)39(49)35-24(40(36)50)7-6-23(38(35)48)30-16-27(45)37(47)22(4)53-30/h6-7,14-15,19-22,26-30,32-34,37,44-45,47-48,51-52H,8-13,16-18H2,1-5H3/t19-,20-,21-,22-,26+,27+,28+,29-,30?,32+,33-,34-,37-,41?,42?,43?/m0/s1.

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

9-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione has a molecular weight of 828.90 g/mol, XLogP of 2.52, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 10418027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).