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

C74H106O30 — CID 11194238

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

(3R,4aR,12bS)-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-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-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-[(2R,6S)-3-methoxy-6-methyl-5-oxooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 11194238) has the molecular formula C74H106O30 and a molecular weight of 1475.63 g/mol. Its IUPAC name is (3R,4aR,12bS)-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-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-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-[(2R,6S)-3-methoxy-6-methyl-5-oxooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

Molecular Properties

• Compound Name: (3R,4aR,12bS)-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-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-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-[(2R,6S)-3-methoxy-6-methyl-5-oxooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• PubChem CID: 11194238
• Molecular Formula: C74H106O30
• Molecular Weight: 1475.63 g/mol
• Exact Mass: 1474.68
• IUPAC Name: (3R,4aR,12bS)-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-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-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-[(2R,6S)-3-methoxy-6-methyl-5-oxooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• SMILES: COC1CC(=O)[C@H](C)O[C@H]1O[C@H]1CC[C@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)C[C@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@@]5(O)C(=O)C[C@](C)(O[C@H]6CC[C@H](O[C@H]7C[C@@H](O[C@H]8CC[C@H](O[C@H]9C[C@@H](O[C@H]%10CC[C@H](O)[C@H](C)O%10)[C@H](O)[C@@H](C)O9)[C@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](C)O6)C[C@@]5(O)C=C4)O[C@@H]3C)C[C@@H]2O)O[C@H]1C
• InChI: InChI=1S/C74H106O30/c1-31-43(75)14-18-55(89-31)99-51-27-60(93-36(6)64(51)80)97-47-15-19-56(90-33(47)3)100-52-28-61(94-37(7)65(52)81)98-48-17-21-58(92-34(48)4)104-72(10)29-54(79)74(86)63-42(22-23-73(74,85)30-72)67(83)62-41(68(63)84)13-12-40(66(62)82)50-25-45(77)69(38(8)88-50)103-59-26-46(78)70(39(9)95-59)102-57-20-16-49(35(5)91-57)101-71-53(87-11)24-44(76)32(2)96-71/h12-13,22-23,31-39,43,45-53,55-61,64-65,69-71,75,77-78,80-82,85-86H,14-21,24-30H2,1-11H3/t31-,32-,33-,34-,35-,36+,37+,38+,39-,43-,45+,46-,47-,48-,49-,50+,51+,52+,53?,55-,56-,57-,58-,59-,60-,61-,64+,65+,69+,70+,71-,72-,73-,74-/m0/s1
• InChIKey: RAIIFWALKPVBFS-OSQCIXRJSA-N
• XLogP: 3.81
• TPSA: 396.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1475.63
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

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-3-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-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-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-[(2R,6S)-3-methoxy-6-methyl-5-oxooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

The IUPAC name of (3R,4aR,12bS)-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-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-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-[(2R,6S)-3-methoxy-6-methyl-5-oxooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (CID 11194238) is (3R,4aR,12bS)-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-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-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-[(2R,6S)-3-methoxy-6-methyl-5-oxooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

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

The canonical SMILES for (3R,4aR,12bS)-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-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-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-[(2R,6S)-3-methoxy-6-methyl-5-oxooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is COC1CC(=O)[C@H](C)O[C@H]1O[C@H]1CC[C@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)C[C@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@@]5(O)C(=O)C[C@](C)(O[C@H]6CC[C@H](O[C@H]7C[C@@H](O[C@H]8CC[C@H](O[C@H]9C[C@@H](O[C@H]%10CC[C@H](O)[C@H](C)O%10)[C@H](O)[C@@H](C)O9)[C@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](C)O6)C[C@@]5(O)C=C4)O[C@@H]3C)C[C@@H]2O)O[C@H]1C.

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

The InChIKey is RAIIFWALKPVBFS-OSQCIXRJSA-N. The full InChI is InChI=1S/C74H106O30/c1-31-43(75)14-18-55(89-31)99-51-27-60(93-36(6)64(51)80)97-47-15-19-56(90-33(47)3)100-52-28-61(94-37(7)65(52)81)98-48-17-21-58(92-34(48)4)104-72(10)29-54(79)74(86)63-42(22-23-73(74,85)30-72)67(83)62-41(68(63)84)13-12-40(66(62)82)50-25-45(77)69(38(8)88-50)103-59-26-46(78)70(39(9)95-59)102-57-20-16-49(35(5)91-57)101-71-53(87-11)24-44(76)32(2)96-71/h12-13,22-23,31-39,43,45-53,55-61,64-65,69-71,75,77-78,80-82,85-86H,14-21,24-30H2,1-11H3/t31-,32-,33-,34-,35-,36+,37+,38+,39-,43-,45+,46-,47-,48-,49-,50+,51+,52+,53?,55-,56-,57-,58-,59-,60-,61-,64+,65+,69+,70+,71-,72-,73-,74-/m0/s1.

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

(3R,4aR,12bS)-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-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-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-[(2R,6S)-3-methoxy-6-methyl-5-oxooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione has a molecular weight of 1475.63 g/mol, XLogP of 3.81, 18 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4aR,12bS)-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-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-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-[(2R,6S)-3-methoxy-6-methyl-5-oxooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 11194238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).