3-[(2S)-2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

C31H36N2O11 — CID 163165660

IUPAC3-[(2S)-2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILESCOc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C[C@H](CCCO)C3=CNC(N)C=C3)cc(O)c1C2=O
InChIInChI=1S/C31H36N2O11/c1-42-17-10-19-25(21(11-17)43-31-30(41)29(40)27(38)22(13-35)44-31)28(39)24-18(26(19)37)8-14(9-20(24)36)7-15(3-2-6-34)16-4-5-23(32)33-12-16/h4-5,8-12,15,22-23,27,29-31,33-36,38,40-41H,2-3,6-7,13,32H2,1H3/t15-,22+,23?,27+,29-,30+,31+/m0/s1
InChIKeySPSWHMIYJDDMEN-RXHABJSKSA-N
MW612.63 g/mol
LogP-0.39
Rot. Bonds10

About 3-[(2S)-2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

3-[(2S)-2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 163165660) has the molecular formula C31H36N2O11 and a molecular weight of 612.63 g/mol. Its IUPAC name is 3-[(2S)-2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-[(2S)-2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
PubChem CID163165660
Molecular FormulaC31H36N2O11
Molecular Weight612.63 g/mol
Exact Mass612.23
IUPAC Name3-[(2S)-2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILESCOc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C[C@H](CCCO)C3=CNC(N)C=C3)cc(O)c1C2=O
InChIInChI=1S/C31H36N2O11/c1-42-17-10-19-25(21(11-17)43-31-30(41)29(40)27(38)22(13-35)44-31)28(39)24-18(26(19)37)8-14(9-20(24)36)7-15(3-2-6-34)16-4-5-23(32)33-12-16/h4-5,8-12,15,22-23,27,29-31,33-36,38,40-41H,2-3,6-7,13,32H2,1H3/t15-,22+,23?,27+,29-,30+,31+/m0/s1
InChIKeySPSWHMIYJDDMEN-RXHABJSKSA-N
XLogP-0.39
TPSA221.26 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.63
LogP ≤ 5-0.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[(2S)-2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione with MolForge

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Related Compounds

1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 12905421
[5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate
CID 162944610
3-cyclohexyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 162837455
1-[4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
CID 163149847
1-[[3-[[1-(2-amino-1,2-dihydropyridin-5-yl)cyclopentyl]methyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine
CID 163133398
1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
CID 163155567
1,3-dihydroxy-6-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 13084800
1,6-dihydroxy-3-methyl-8-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163057707
1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione
CID 44584613
1-hydroxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 162983361
1-[[3-cyclopentyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine
CID 162876798
1-[[3-cyclohexyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine
CID 162827597

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The IUPAC name of 3-[(2S)-2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (CID 163165660) is 3-[(2S)-2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.
What is the SMILES notation for 3-[(2S)-2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The canonical SMILES for 3-[(2S)-2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C[C@H](CCCO)C3=CNC(N)C=C3)cc(O)c1C2=O.
What is the InChIKey of 3-[(2S)-2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The InChIKey is SPSWHMIYJDDMEN-RXHABJSKSA-N. The full InChI is InChI=1S/C31H36N2O11/c1-42-17-10-19-25(21(11-17)43-31-30(41)29(40)27(38)22(13-35)44-31)28(39)24-18(26(19)37)8-14(9-20(24)36)7-15(3-2-6-34)16-4-5-23(32)33-12-16/h4-5,8-12,15,22-23,27,29-31,33-36,38,40-41H,2-3,6-7,13,32H2,1H3/t15-,22+,23?,27+,29-,30+,31+/m0/s1.
What are the key properties of 3-[(2S)-2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
3-[(2S)-2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 612.63 g/mol, XLogP of -0.39, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 163165660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).