4a,8,12b-trihydroxy-3-[5-[5-hydroxy-4-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]xanthene-1,12-dione

C72H102O29 — CID 163062458

About 4a,8,12b-trihydroxy-3-[5-[5-hydroxy-4-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]xanthene-1,12-dione

4a,8,12b-trihydroxy-3-[5-[5-hydroxy-4-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]xanthene-1,12-dione (PubChem CID 163062458) has the molecular formula C72H102O29 and a molecular weight of 1431.58 g/mol. Its IUPAC name is 4a,8,12b-trihydroxy-3-[5-[5-hydroxy-4-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]xanthene-1,12-dione.

Molecular Properties

• Compound Name: 4a,8,12b-trihydroxy-3-[5-[5-hydroxy-4-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]xanthene-1,12-dione
• PubChem CID: 163062458
• Molecular Formula: C72H102O29
• Molecular Weight: 1431.58 g/mol
• Exact Mass: 1430.65
• IUPAC Name: 4a,8,12b-trihydroxy-3-[5-[5-hydroxy-4-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]xanthene-1,12-dione
• SMILES: CC1OC(OC2CCC(OC3C(O)CC(OC4C(O)CC(c5ccc6c(=O)c7c(oc6c5O)C=CC5(O)CC(C)(OC6CCC(OC8CC(OC9CCC(OC%10CC(OC%11CCC(O)C(C)O%11)C(O)C(C)O%10)C(C)O9)C(O)C(C)O8)C(C)O6)CC(=O)C75O)OC4C)OC3C)OC2C)C=CC1=O
• InChI: InChI=1S/C72H102O29/c1-31-42(73)13-18-54(85-31)93-46-16-21-57(88-33(46)3)99-68-39(9)92-59(26-45(68)76)100-67-38(8)84-50(25-44(67)75)40-11-12-41-65(80)62-49(98-69(41)66(40)81)23-24-71(82)30-70(10,29-53(77)72(62,71)83)101-58-22-17-48(35(5)89-58)95-61-28-52(64(79)37(7)91-61)97-56-20-15-47(34(4)87-56)94-60-27-51(63(78)36(6)90-60)96-55-19-14-43(74)32(2)86-55/h11-13,18,23-24,31-39,43-48,50-52,54-61,63-64,67-68,74-76,78-79,81-83H,14-17,19-22,25-30H2,1-10H3
• InChIKey: HXKIEUQACANSNK-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 383.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.58
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 4a,8,12b-trihydroxy-3-[5-[5-hydroxy-4-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]xanthene-1,12-dione?

The IUPAC name of 4a,8,12b-trihydroxy-3-[5-[5-hydroxy-4-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]xanthene-1,12-dione (CID 163062458) is 4a,8,12b-trihydroxy-3-[5-[5-hydroxy-4-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]xanthene-1,12-dione.

What is the SMILES notation for 4a,8,12b-trihydroxy-3-[5-[5-hydroxy-4-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]xanthene-1,12-dione?

The canonical SMILES for 4a,8,12b-trihydroxy-3-[5-[5-hydroxy-4-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]xanthene-1,12-dione is CC1OC(OC2CCC(OC3C(O)CC(OC4C(O)CC(c5ccc6c(=O)c7c(oc6c5O)C=CC5(O)CC(C)(OC6CCC(OC8CC(OC9CCC(OC%10CC(OC%11CCC(O)C(C)O%11)C(O)C(C)O%10)C(C)O9)C(O)C(C)O8)C(C)O6)CC(=O)C75O)OC4C)OC3C)OC2C)C=CC1=O.

What is the InChIKey of 4a,8,12b-trihydroxy-3-[5-[5-hydroxy-4-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]xanthene-1,12-dione?

The InChIKey is HXKIEUQACANSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H102O29/c1-31-42(73)13-18-54(85-31)93-46-16-21-57(88-33(46)3)99-68-39(9)92-59(26-45(68)76)100-67-38(8)84-50(25-44(67)75)40-11-12-41-65(80)62-49(98-69(41)66(40)81)23-24-71(82)30-70(10,29-53(77)72(62,71)83)101-58-22-17-48(35(5)89-58)95-61-28-52(64(79)37(7)91-61)97-56-20-15-47(34(4)87-56)94-60-27-51(63(78)36(6)90-60)96-55-19-14-43(74)32(2)86-55/h11-13,18,23-24,31-39,43-48,50-52,54-61,63-64,67-68,74-76,78-79,81-83H,14-17,19-22,25-30H2,1-10H3.

What are the key properties of 4a,8,12b-trihydroxy-3-[5-[5-hydroxy-4-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]xanthene-1,12-dione?

4a,8,12b-trihydroxy-3-[5-[5-hydroxy-4-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]xanthene-1,12-dione has a molecular weight of 1431.58 g/mol, XLogP of 4.31, 17 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4a,8,12b-trihydroxy-3-[5-[5-hydroxy-4-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]xanthene-1,12-dione is sourced from PubChem (CID 163062458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).