(3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid

C25H27NO8 — CID 139588789

IUPAC(3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid
SMILESC[C@H]1O[C@@H](O[C@](C)(CC(=O)O)Cc2ccc3c(c2O)C(=O)c2cccc(O)c2C3=O)CC[C@@H]1N
InChIInChI=1S/C25H27NO8/c1-12-16(26)8-9-19(33-12)34-25(2,11-18(28)29)10-13-6-7-15-21(22(13)30)24(32)14-4-3-5-17(27)20(14)23(15)31/h3-7,12,16,19,27,30H,8-11,26H2,1-2H3,(H,28,29)/t12-,16+,19+,25+/m1/s1
InChIKeyPPOMLWFLRKCABK-YQDWXIMQSA-N
MW469.49 g/mol
LogP2.52
Rot. Bonds6

About (3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid

(3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid (PubChem CID 139588789) has the molecular formula C25H27NO8 and a molecular weight of 469.49 g/mol. Its IUPAC name is (3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid
PubChem CID139588789
Molecular FormulaC25H27NO8
Molecular Weight469.49 g/mol
Exact Mass469.17
IUPAC Name(3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid
SMILESC[C@H]1O[C@@H](O[C@](C)(CC(=O)O)Cc2ccc3c(c2O)C(=O)c2cccc(O)c2C3=O)CC[C@@H]1N
InChIInChI=1S/C25H27NO8/c1-12-16(26)8-9-19(33-12)34-25(2,11-18(28)29)10-13-6-7-15-21(22(13)30)24(32)14-4-3-5-17(27)20(14)23(15)31/h3-7,12,16,19,27,30H,8-11,26H2,1-2H3,(H,28,29)/t12-,16+,19+,25+/m1/s1
InChIKeyPPOMLWFLRKCABK-YQDWXIMQSA-N
XLogP2.52
TPSA156.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid with MolForge

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Related Compounds

4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid
CID 73092524
4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid
CID 76513740
(3R)-4-[6-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxybutanoic acid
CID 163194717
(3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
CID 102081860
(3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
CID 164625281
(3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
CID 162889213
4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
CID 163151357
2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione
CID 20527645
3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
CID 53339886
methyl (1R,2R)-4-[(2R,4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 177413969
(9S)-9-acetyl-7-[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 134692768
(7R,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 124870317

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid?
The IUPAC name of (3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid (CID 139588789) is (3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for (3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid?
The canonical SMILES for (3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid is C[C@H]1O[C@@H](O[C@](C)(CC(=O)O)Cc2ccc3c(c2O)C(=O)c2cccc(O)c2C3=O)CC[C@@H]1N.
What is the InChIKey of (3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid?
The InChIKey is PPOMLWFLRKCABK-YQDWXIMQSA-N. The full InChI is InChI=1S/C25H27NO8/c1-12-16(26)8-9-19(33-12)34-25(2,11-18(28)29)10-13-6-7-15-21(22(13)30)24(32)14-4-3-5-17(27)20(14)23(15)31/h3-7,12,16,19,27,30H,8-11,26H2,1-2H3,(H,28,29)/t12-,16+,19+,25+/m1/s1.
What are the key properties of (3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid?
(3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid has a molecular weight of 469.49 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 139588789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).