2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine

C31H33N3O10 — CID 162942945

IUPAC2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
SMILESNC(N)=NCc1c(CCc2ccccc2)c2c(c(O)c1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)c1cc(CO)ccc1C2=O
InChIInChI=1S/C31H33N3O10/c32-31(33)34-11-19-16(8-6-14-4-2-1-3-5-14)21-22(24(38)18-10-15(12-35)7-9-17(18)23(21)37)26(40)29(19)44-30-28(42)27(41)25(39)20(13-36)43-30/h1-5,7,9-10,20,25,27-28,30,35-36,39-42H,6,8,11-13H2,(H4,32,33,34)/t20-,25-,27+,28-,30-/m0/s1
InChIKeyMHMJWNPSOHNFCE-ZLFGQCEESA-N
MW607.62 g/mol
LogP-0.60
Rot. Bonds9

About 2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine

2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine (PubChem CID 162942945) has the molecular formula C31H33N3O10 and a molecular weight of 607.62 g/mol. Its IUPAC name is 2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
PubChem CID162942945
Molecular FormulaC31H33N3O10
Molecular Weight607.62 g/mol
Exact Mass607.22
IUPAC Name2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
SMILESNC(N)=NCc1c(CCc2ccccc2)c2c(c(O)c1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)c1cc(CO)ccc1C2=O
InChIInChI=1S/C31H33N3O10/c32-31(33)34-11-19-16(8-6-14-4-2-1-3-5-14)21-22(24(38)18-10-15(12-35)7-9-17(18)23(21)37)26(40)29(19)44-30-28(42)27(41)25(39)20(13-36)43-30/h1-5,7,9-10,20,25,27-28,30,35-36,39-42H,6,8,11-13H2,(H4,32,33,34)/t20-,25-,27+,28-,30-/m0/s1
InChIKeyMHMJWNPSOHNFCE-ZLFGQCEESA-N
XLogP-0.60
TPSA238.38 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.62
LogP ≤ 5-0.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
CID 162942946
1-hydroxy-7-(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 162836595
6-(hydroxymethyl)-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 44595037
3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163099317
2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
CID 162827258
2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
CID 162827260
1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 25133288
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 3262722
1,4-dihydroxy-2-methoxy-3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 73157249
2-[[4-hydroxy-9,10-dioxo-3-[3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
CID 163083012
1,6-dihydroxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 154831601
1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 59121626

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine?
The IUPAC name of 2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine (CID 162942945) is 2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine.
What is the SMILES notation for 2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine?
The canonical SMILES for 2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine is NC(N)=NCc1c(CCc2ccccc2)c2c(c(O)c1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)c1cc(CO)ccc1C2=O.
What is the InChIKey of 2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine?
The InChIKey is MHMJWNPSOHNFCE-ZLFGQCEESA-N. The full InChI is InChI=1S/C31H33N3O10/c32-31(33)34-11-19-16(8-6-14-4-2-1-3-5-14)21-22(24(38)18-10-15(12-35)7-9-17(18)23(21)37)26(40)29(19)44-30-28(42)27(41)25(39)20(13-36)43-30/h1-5,7,9-10,20,25,27-28,30,35-36,39-42H,6,8,11-13H2,(H4,32,33,34)/t20-,25-,27+,28-,30-/m0/s1.
What are the key properties of 2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine?
2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine has a molecular weight of 607.62 g/mol, XLogP of -0.60, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine is sourced from PubChem (CID 162942945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).