Aloin B

C21H22O9 — CID 14989

IUPAC(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
SMILESC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO
InChIInChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1
InChIKeyAFHJQYHRLPMKHU-WEZNYRQKSA-N
MW418.40 g/mol
LogP-0.10
Rot. Bonds3

About Aloin B

Aloin B (PubChem CID 14989) has the molecular formula C21H22O9 and a molecular weight of 418.40 g/mol. Its IUPAC name is (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one.

Molecular Properties

Compound NameAloin B
PubChem CID14989
Molecular FormulaC21H22O9
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
SMILESC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO
InChIInChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1
InChIKeyAFHJQYHRLPMKHU-WEZNYRQKSA-N
XLogP-0.10
TPSA168.00 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity630

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.40
LogP ≤ 5-0.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of Aloin B?
The IUPAC name of Aloin B (CID 14989) is (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one.
What is the SMILES notation for Aloin B?
The canonical SMILES for Aloin B is C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO.
What is the InChIKey of Aloin B?
The InChIKey is AFHJQYHRLPMKHU-WEZNYRQKSA-N. The full InChI is InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1.
What are the key properties of Aloin B?
Aloin B has a molecular weight of 418.40 g/mol, XLogP of -0.10, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Aloin B is sourced from PubChem (CID 14989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).