(E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one

C40H49N3O6 — CID 162827889

IUPAC(E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one
SMILESC[C@H](O)CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc(C(N)N)cc3)c2)c1
InChIInChI=1S/C40H49N3O6/c1-27(44)7-5-3-2-4-6-8-33(45)16-9-28-11-18-37(47)39(24-28)49-22-20-29-10-17-36(46)35(23-29)34(25-38(48)32-19-21-43-26-32)30-12-14-31(15-13-30)40(41)42/h6,8,10-15,17-19,21,23-24,26-27,34,40,43-44,46-47H,2-5,7,9,16,20,22,25,41-42H2,1H3/b8-6+/t27-,34+/m0/s1
InChIKeyGBWLUEZRJSIINP-HPTHGRNOSA-N
MW667.85 g/mol
LogP6.76
Rot. Bonds20

About (E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one

(E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one (PubChem CID 162827889) has the molecular formula C40H49N3O6 and a molecular weight of 667.85 g/mol. Its IUPAC name is (E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one.

Molecular Properties

Compound Name(E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one
PubChem CID162827889
Molecular FormulaC40H49N3O6
Molecular Weight667.85 g/mol
Exact Mass667.36
IUPAC Name(E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one
SMILESC[C@H](O)CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc(C(N)N)cc3)c2)c1
InChIInChI=1S/C40H49N3O6/c1-27(44)7-5-3-2-4-6-8-33(45)16-9-28-11-18-37(47)39(24-28)49-22-20-29-10-17-36(46)35(23-29)34(25-38(48)32-19-21-43-26-32)30-12-14-31(15-13-30)40(41)42/h6,8,10-15,17-19,21,23-24,26-27,34,40,43-44,46-47H,2-5,7,9,16,20,22,25,41-42H2,1H3/b8-6+/t27-,34+/m0/s1
InChIKeyGBWLUEZRJSIINP-HPTHGRNOSA-N
XLogP6.76
TPSA171.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.85
LogP ≤ 56.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,9R)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-9-[(2S)-2-hydroxypropyl]tetradec-4-en-3-one
CID 162808741
(Z,11S)-1-[3-[2-[3-[(1R)-1-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one
CID 162872101
3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
CID 162972895
11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one
CID 163096912
(3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
CID 162808740
1-[3-[2-[3-[[4-(diaminomethyl)phenyl]methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162823784
1-[3-[2-[3-[6-(diaminomethyl)-4-(hydroxymethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162828834
11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one
CID 162868824
(9R)-1-[3-[2-[3-[[4-(diaminomethyl)phenyl]methyl]-4-hydroxy-2-(4-hydroxyphenyl)phenyl]ethoxy]-4-hydroxyphenyl]-9-methyl-11-phenylundec-4-en-3-one
CID 163006350
(9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one
CID 162839419
1-[3-[2-[3-[1-amino-7-(1H-pyrrole-3-carbonyl)-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-6-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162791796
1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 163096000

Frequently Asked Questions

What is the IUPAC name of (E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one?
The IUPAC name of (E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one (CID 162827889) is (E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one.
What is the SMILES notation for (E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one?
The canonical SMILES for (E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one is C[C@H](O)CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc(C(N)N)cc3)c2)c1.
What is the InChIKey of (E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one?
The InChIKey is GBWLUEZRJSIINP-HPTHGRNOSA-N. The full InChI is InChI=1S/C40H49N3O6/c1-27(44)7-5-3-2-4-6-8-33(45)16-9-28-11-18-37(47)39(24-28)49-22-20-29-10-17-36(46)35(23-29)34(25-38(48)32-19-21-43-26-32)30-12-14-31(15-13-30)40(41)42/h6,8,10-15,17-19,21,23-24,26-27,34,40,43-44,46-47H,2-5,7,9,16,20,22,25,41-42H2,1H3/b8-6+/t27-,34+/m0/s1.
What are the key properties of (E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one?
(E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one has a molecular weight of 667.85 g/mol, XLogP of 6.76, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one is sourced from PubChem (CID 162827889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).