(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

C46H52N2O5 — CID 163006350

IUPAC(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
SMILESC[C@H](CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)N)cc3)c2-c2ccc(O)cc2)c1)CCc1ccccc1
InChIInChI=1S/C46H52N2O5/c1-32(12-13-33-9-5-3-6-10-33)8-4-2-7-11-39(49)23-16-35-17-26-43(52)44(31-35)53-29-28-37-22-27-42(51)41(45(37)36-20-24-40(50)25-21-36)30-34-14-18-38(19-15-34)46(47)48/h3,5-7,9-11,14-15,17-22,24-27,31-32,46,50-52H,2,4,8,12-13,16,23,28-30,47-48H2,1H3/t32-/m1/s1
InChIKeyBFQSJHLCVIMANV-JGCGQSQUSA-N
MW712.93 g/mol
LogP9.10
Rot. Bonds19

About (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

(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 (PubChem CID 163006350) has the molecular formula C46H52N2O5 and a molecular weight of 712.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163006350
Molecular FormulaC46H52N2O5
Molecular Weight712.93 g/mol
Exact Mass712.39
IUPAC Name(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
SMILESC[C@H](CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)N)cc3)c2-c2ccc(O)cc2)c1)CCc1ccccc1
InChIInChI=1S/C46H52N2O5/c1-32(12-13-33-9-5-3-6-10-33)8-4-2-7-11-39(49)23-16-35-17-26-43(52)44(31-35)53-29-28-37-22-27-42(51)41(45(37)36-20-24-40(50)25-21-36)30-34-14-18-38(19-15-34)46(47)48/h3,5-7,9-11,14-15,17-22,24-27,31-32,46,50-52H,2,4,8,12-13,16,23,28-30,47-48H2,1H3/t32-/m1/s1
InChIKeyBFQSJHLCVIMANV-JGCGQSQUSA-N
XLogP9.10
TPSA139.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.93
LogP ≤ 59.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

(9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one
CID 162839419
1-[3-[2-[3-[[4-(diaminomethyl)phenyl]methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162823784
11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one
CID 163096912
(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
(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
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
(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
11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one
CID 162868824
1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 163096000
(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-[4-hydroxy-3-[2-[4-hydroxy-2-(2H-indol-5-yl)phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one
CID 163126164
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(C(N)N)cc3)c2-c2ccc(O)cc2)c1)CCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is BFQSJHLCVIMANV-JGCGQSQUSA-N. The full InChI is InChI=1S/C46H52N2O5/c1-32(12-13-33-9-5-3-6-10-33)8-4-2-7-11-39(49)23-16-35-17-26-43(52)44(31-35)53-29-28-37-22-27-42(51)41(45(37)36-20-24-40(50)25-21-36)30-34-14-18-38(19-15-34)46(47)48/h3,5-7,9-11,14-15,17-22,24-27,31-32,46,50-52H,2,4,8,12-13,16,23,28-30,47-48H2,1H3/t32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 712.93 g/mol, XLogP of 9.10, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163006350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).