6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one

C50H56N2O8 — CID 162791386

IUPAC6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one
SMILESCCc1ccc2ccccc2c1Cc1c(CC(Cc2cc[nH]c2)C(O)C2CCC(O)C(Cc3ccc(O)c(OC)c3)(c3cc(O)cc(CNC)c3)C2=O)ccc(O)c1OC
InChIInChI=1S/C50H56N2O8/c1-5-33-11-12-34-8-6-7-9-39(34)41(33)26-42-35(13-16-44(55)48(42)60-4)24-36(20-31-18-19-52-29-31)47(57)40-14-17-46(56)50(49(40)58,27-30-10-15-43(54)45(23-30)59-3)37-21-32(28-51-2)22-38(53)25-37/h6-13,15-16,18-19,21-23,25,29,36,40,46-47,51-57H,5,14,17,20,24,26-28H2,1-4H3
InChIKeyJSBGKJZUODSCRB-UHFFFAOYSA-N
MW813.00 g/mol
LogP7.46
Rot. Bonds16

About 6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one

6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one (PubChem CID 162791386) has the molecular formula C50H56N2O8 and a molecular weight of 813.00 g/mol. Its IUPAC name is 6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one
PubChem CID162791386
Molecular FormulaC50H56N2O8
Molecular Weight813.00 g/mol
Exact Mass812.40
IUPAC Name6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one
SMILESCCc1ccc2ccccc2c1Cc1c(CC(Cc2cc[nH]c2)C(O)C2CCC(O)C(Cc3ccc(O)c(OC)c3)(c3cc(O)cc(CNC)c3)C2=O)ccc(O)c1OC
InChIInChI=1S/C50H56N2O8/c1-5-33-11-12-34-8-6-7-9-39(34)41(33)26-42-35(13-16-44(55)48(42)60-4)24-36(20-31-18-19-52-29-31)47(57)40-14-17-46(56)50(49(40)58,27-30-10-15-43(54)45(23-30)59-3)37-21-32(28-51-2)22-38(53)25-37/h6-13,15-16,18-19,21-23,25,29,36,40,46-47,51-57H,5,14,17,20,24,26-28H2,1-4H3
InChIKeyJSBGKJZUODSCRB-UHFFFAOYSA-N
XLogP7.46
TPSA164.50 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.00
LogP ≤ 57.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one with MolForge

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Related Compounds

(2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one
CID 162985139
2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one
CID 162985137
(2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one
CID 162792093
6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162791368
1-(3-cyclopentyloxy-4-hydroxyphenyl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162986960
6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162797610
6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
CID 163039872
5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one
CID 163085446
6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
CID 162791394
1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162912435
1-[2,14-dihydroxy-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-14-methyl-18-oxa-11,12-dithia-16-azatricyclo[8.8.1.05,19]nonadeca-1,3,5(19)-trien-7-yl]-4-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-3-hydroxy-5-(1H-pyrrol-3-yl)pentan-1-one
CID 162834055
(2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-2-[[8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-3-methoxyphenyl]methyl]-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162805846

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one?
The IUPAC name of 6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one (CID 162791386) is 6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for 6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one?
The canonical SMILES for 6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one is CCc1ccc2ccccc2c1Cc1c(CC(Cc2cc[nH]c2)C(O)C2CCC(O)C(Cc3ccc(O)c(OC)c3)(c3cc(O)cc(CNC)c3)C2=O)ccc(O)c1OC.
What is the InChIKey of 6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one?
The InChIKey is JSBGKJZUODSCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N2O8/c1-5-33-11-12-34-8-6-7-9-39(34)41(33)26-42-35(13-16-44(55)48(42)60-4)24-36(20-31-18-19-52-29-31)47(57)40-14-17-46(56)50(49(40)58,27-30-10-15-43(54)45(23-30)59-3)37-21-32(28-51-2)22-38(53)25-37/h6-13,15-16,18-19,21-23,25,29,36,40,46-47,51-57H,5,14,17,20,24,26-28H2,1-4H3.
What are the key properties of 6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one?
6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one has a molecular weight of 813.00 g/mol, XLogP of 7.46, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 162791386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).