(E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one

C38H47NO5 — CID 162831207

IUPAC(E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one
SMILESCCCCC[C@H](C)CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2cc(CO)c3[nH]ccc3c2)c1
InChIInChI=1S/C38H47NO5/c1-3-4-6-9-27(2)10-7-5-8-11-33(41)15-12-28-13-17-36(43)37(22-28)44-21-19-29-14-16-34(42)25-35(29)31-23-30-18-20-39-38(30)32(24-31)26-40/h8,11,13-14,16-18,20,22-25,27,39-40,42-43H,3-7,9-10,12,15,19,21,26H2,1-2H3/b11-8+/t27-/m0/s1
InChIKeyJWDSDPVITNNMJU-HSDHKRTLSA-N
MW597.80 g/mol
LogP8.80
Rot. Bonds18

About (E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one

(E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one (PubChem CID 162831207) has the molecular formula C38H47NO5 and a molecular weight of 597.80 g/mol. Its IUPAC name is (E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one.

Molecular Properties

Compound Name(E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one
PubChem CID162831207
Molecular FormulaC38H47NO5
Molecular Weight597.80 g/mol
Exact Mass597.35
IUPAC Name(E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one
SMILESCCCCC[C@H](C)CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2cc(CO)c3[nH]ccc3c2)c1
InChIInChI=1S/C38H47NO5/c1-3-4-6-9-27(2)10-7-5-8-11-33(41)15-12-28-13-17-36(43)37(22-28)44-21-19-29-14-16-34(42)25-35(29)31-23-30-18-20-39-38(30)32(24-31)26-40/h8,11,13-14,16-18,20,22-25,27,39-40,42-43H,3-7,9-10,12,15,19,21,26H2,1-2H3/b11-8+/t27-/m0/s1
InChIKeyJWDSDPVITNNMJU-HSDHKRTLSA-N
XLogP8.80
TPSA102.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 58.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one with MolForge

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Related Compounds

1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one
CID 162919725
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-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one
CID 162839419
11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one
CID 163096912
(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
1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 163096000
1-[3-[2-[3-[[4-(diaminomethyl)phenyl]methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162823784
1-[4-hydroxy-3-[2-[4-hydroxy-2-(2H-indol-5-yl)phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one
CID 163126164
(E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one
CID 162898704
(2R,9S)-1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)-9-methyltetradec-4-en-3-one
CID 163102607
(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
(E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
CID 163096599

Frequently Asked Questions

What is the IUPAC name of (E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one?
The IUPAC name of (E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one (CID 162831207) is (E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one.
What is the SMILES notation for (E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one?
The canonical SMILES for (E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one is CCCCC[C@H](C)CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2cc(CO)c3[nH]ccc3c2)c1.
What is the InChIKey of (E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one?
The InChIKey is JWDSDPVITNNMJU-HSDHKRTLSA-N. The full InChI is InChI=1S/C38H47NO5/c1-3-4-6-9-27(2)10-7-5-8-11-33(41)15-12-28-13-17-36(43)37(22-28)44-21-19-29-14-16-34(42)25-35(29)31-23-30-18-20-39-38(30)32(24-31)26-40/h8,11,13-14,16-18,20,22-25,27,39-40,42-43H,3-7,9-10,12,15,19,21,26H2,1-2H3/b11-8+/t27-/m0/s1.
What are the key properties of (E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one?
(E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one has a molecular weight of 597.80 g/mol, XLogP of 8.80, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one is sourced from PubChem (CID 162831207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).