5-[6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]-3-(aminomethyl)-5-hydroxypentanal

C25H33NO10 — CID 163011604

IUPAC5-[6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]-3-(aminomethyl)-5-hydroxypentanal
SMILESCOc1cc(OC2OC(C(O)CC(CN)CC=O)C(O)C(O)C2O)c2c(O)c(C(C)=O)c(C)cc2c1
InChIInChI=1S/C25H33NO10/c1-11-6-14-8-15(34-3)9-17(19(14)20(30)18(11)12(2)28)35-25-23(33)21(31)22(32)24(36-25)16(29)7-13(10-26)4-5-27/h5-6,8-9,13,16,21-25,29-33H,4,7,10,26H2,1-3H3
InChIKeyNCNSIFKZNFVEAJ-UHFFFAOYSA-N
MW507.54 g/mol
LogP0.17
Rot. Bonds10

About 5-[6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]-3-(aminomethyl)-5-hydroxypentanal

5-[6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]-3-(aminomethyl)-5-hydroxypentanal (PubChem CID 163011604) has the molecular formula C25H33NO10 and a molecular weight of 507.54 g/mol. Its IUPAC name is 5-[6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]-3-(aminomethyl)-5-hydroxypentanal.

Molecular Properties

Compound Name5-[6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]-3-(aminomethyl)-5-hydroxypentanal
PubChem CID163011604
Molecular FormulaC25H33NO10
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Name5-[6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]-3-(aminomethyl)-5-hydroxypentanal
SMILESCOc1cc(OC2OC(C(O)CC(CN)CC=O)C(O)C(O)C2O)c2c(O)c(C(C)=O)c(C)cc2c1
InChIInChI=1S/C25H33NO10/c1-11-6-14-8-15(34-3)9-17(19(14)20(30)18(11)12(2)28)35-25-23(33)21(31)22(32)24(36-25)16(29)7-13(10-26)4-5-27/h5-6,8-9,13,16,21-25,29-33H,4,7,10,26H2,1-3H3
InChIKeyNCNSIFKZNFVEAJ-UHFFFAOYSA-N
XLogP0.17
TPSA189.00 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 50.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[8-[(2S,3R,4S,5S,6R)-6-[(1R,3S)-1,3-dihydroxy-3-phenylpropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
CID 162838720
1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(3-hydroxyphenyl)ethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
CID 163096633
1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
CID 156582430
1-[6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone
CID 102031770
1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4-hydroxypiperidin-4-yl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
CID 162987996
1-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]butan-1-one
CID 162829897
1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
CID 163055546
1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
CID 162833299
1-[1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
CID 101203815
6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one
CID 139587610
1-[(13S,14R)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]ethanone
CID 162828896
(7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate
CID 162940775

Frequently Asked Questions

What is the IUPAC name of 5-[6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]-3-(aminomethyl)-5-hydroxypentanal?
The IUPAC name of 5-[6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]-3-(aminomethyl)-5-hydroxypentanal (CID 163011604) is 5-[6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]-3-(aminomethyl)-5-hydroxypentanal.
What is the SMILES notation for 5-[6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]-3-(aminomethyl)-5-hydroxypentanal?
The canonical SMILES for 5-[6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]-3-(aminomethyl)-5-hydroxypentanal is COc1cc(OC2OC(C(O)CC(CN)CC=O)C(O)C(O)C2O)c2c(O)c(C(C)=O)c(C)cc2c1.
What is the InChIKey of 5-[6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]-3-(aminomethyl)-5-hydroxypentanal?
The InChIKey is NCNSIFKZNFVEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO10/c1-11-6-14-8-15(34-3)9-17(19(14)20(30)18(11)12(2)28)35-25-23(33)21(31)22(32)24(36-25)16(29)7-13(10-26)4-5-27/h5-6,8-9,13,16,21-25,29-33H,4,7,10,26H2,1-3H3.
What are the key properties of 5-[6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]-3-(aminomethyl)-5-hydroxypentanal?
5-[6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]-3-(aminomethyl)-5-hydroxypentanal has a molecular weight of 507.54 g/mol, XLogP of 0.17, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]-3-(aminomethyl)-5-hydroxypentanal is sourced from PubChem (CID 163011604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).