(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

C42H51N3O6 — CID 162872101

IUPAC(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
SMILESC[C@H](O)CCCCC/C=C\C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc4c(c3)CCN[C@H]4N)c2)c1
InChIInChI=1S/C42H51N3O6/c1-28(46)7-5-3-2-4-6-8-34(47)13-9-29-11-16-39(49)41(24-29)51-22-19-30-10-15-38(48)37(23-30)36(26-40(50)33-17-20-44-27-33)31-12-14-35-32(25-31)18-21-45-42(35)43/h6,8,10-12,14-17,20,23-25,27-28,36,42,44-46,48-49H,2-5,7,9,13,18-19,21-22,26,43H2,1H3/b8-6-/t28-,36+,42+/m0/s1
InChIKeyWZXYQGHQEPCVMX-NKMIDWLESA-N
MW693.89 g/mol
LogP6.94
Rot. Bonds19

About (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

(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 (PubChem CID 162872101) has the molecular formula C42H51N3O6 and a molecular weight of 693.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162872101
Molecular FormulaC42H51N3O6
Molecular Weight693.89 g/mol
Exact Mass693.38
IUPAC Name(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
SMILESC[C@H](O)CCCCC/C=C\C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc4c(c3)CCN[C@H]4N)c2)c1
InChIInChI=1S/C42H51N3O6/c1-28(46)7-5-3-2-4-6-8-34(47)13-9-29-11-16-39(49)41(24-29)51-22-19-30-10-15-38(48)37(23-30)36(26-40(50)33-17-20-44-27-33)31-12-14-35-32(25-31)18-21-45-42(35)43/h6,8,10-12,14-17,20,23-25,27-28,36,42,44-46,48-49H,2-5,7,9,13,18-19,21-22,26,43H2,1H3/b8-6-/t28-,36+,42+/m0/s1
InChIKeyWZXYQGHQEPCVMX-NKMIDWLESA-N
XLogP6.94
TPSA157.90 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 56.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](O)CCCCC/C=C\C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc4c(c3)CCN[C@H]4N)c2)c1.
What is the InChIKey of (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?
The InChIKey is WZXYQGHQEPCVMX-NKMIDWLESA-N. The full InChI is InChI=1S/C42H51N3O6/c1-28(46)7-5-3-2-4-6-8-34(47)13-9-29-11-16-39(49)41(24-29)51-22-19-30-10-15-38(48)37(23-30)36(26-40(50)33-17-20-44-27-33)31-12-14-35-32(25-31)18-21-45-42(35)43/h6,8,10-12,14-17,20,23-25,27-28,36,42,44-46,48-49H,2-5,7,9,13,18-19,21-22,26,43H2,1H3/b8-6-/t28-,36+,42+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 693.89 g/mol, XLogP of 6.94, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162872101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).