8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-2-(methylaminomethyl)anthracene-9,10-dione

C31H35N3O10 — CID 162793351

IUPAC8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-2-(methylaminomethyl)anthracene-9,10-dione
SMILESCNCc1c(C)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O
InChIInChI=1S/C31H35N3O10/c1-14-8-17-24(26(37)19(14)12-33-2)27(38)23-18(25(17)36)10-16(42-3)11-20(23)43-30-28(39)29(40)31(41,21(13-35)44-30)6-4-15-5-7-34-22(32)9-15/h5,7-11,21,28-30,33,35,37,39-41H,4,6,12-13H2,1-3H3,(H2,32,34)/t21-,28-,29-,30-,31-/m1/s1
InChIKeyBJSCGVKNLZALBE-UQWSKINBSA-N
MW609.63 g/mol
LogP0.36
Rot. Bonds9

About 8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-2-(methylaminomethyl)anthracene-9,10-dione

8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-2-(methylaminomethyl)anthracene-9,10-dione (PubChem CID 162793351) has the molecular formula C31H35N3O10 and a molecular weight of 609.63 g/mol. Its IUPAC name is 8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-2-(methylaminomethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-2-(methylaminomethyl)anthracene-9,10-dione
PubChem CID162793351
Molecular FormulaC31H35N3O10
Molecular Weight609.63 g/mol
Exact Mass609.23
IUPAC Name8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-2-(methylaminomethyl)anthracene-9,10-dione
SMILESCNCc1c(C)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O
InChIInChI=1S/C31H35N3O10/c1-14-8-17-24(26(37)19(14)12-33-2)27(38)23-18(25(17)36)10-16(42-3)11-20(23)43-30-28(39)29(40)31(41,21(13-35)44-30)6-4-15-5-7-34-22(32)9-15/h5,7-11,21,28-30,33,35,37,39-41H,4,6,12-13H2,1-3H3,(H2,32,34)/t21-,28-,29-,30-,31-/m1/s1
InChIKeyBJSCGVKNLZALBE-UQWSKINBSA-N
XLogP0.36
TPSA213.92 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 50.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-2-(methylaminomethyl)anthracene-9,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-2-(methylaminomethyl)anthracene-9,10-dione?
The IUPAC name of 8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-2-(methylaminomethyl)anthracene-9,10-dione (CID 162793351) is 8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-2-(methylaminomethyl)anthracene-9,10-dione.
What is the SMILES notation for 8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-2-(methylaminomethyl)anthracene-9,10-dione?
The canonical SMILES for 8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-2-(methylaminomethyl)anthracene-9,10-dione is CNCc1c(C)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O.
What is the InChIKey of 8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-2-(methylaminomethyl)anthracene-9,10-dione?
The InChIKey is BJSCGVKNLZALBE-UQWSKINBSA-N. The full InChI is InChI=1S/C31H35N3O10/c1-14-8-17-24(26(37)19(14)12-33-2)27(38)23-18(25(17)36)10-16(42-3)11-20(23)43-30-28(39)29(40)31(41,21(13-35)44-30)6-4-15-5-7-34-22(32)9-15/h5,7-11,21,28-30,33,35,37,39-41H,4,6,12-13H2,1-3H3,(H2,32,34)/t21-,28-,29-,30-,31-/m1/s1.
What are the key properties of 8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-2-(methylaminomethyl)anthracene-9,10-dione?
8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-2-(methylaminomethyl)anthracene-9,10-dione has a molecular weight of 609.63 g/mol, XLogP of 0.36, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-2-(methylaminomethyl)anthracene-9,10-dione is sourced from PubChem (CID 162793351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).