CID 159806787

C42H55BBr2N2NaO8 — CID 159806787

IUPAC—
SMILESCOC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(=O)c1cccc(Br)c1.COC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(Br)c1.[B].[H-].[Na+]
InChIInChI=1S/C21H28BrNO4.C21H26BrNO4.B.Na.H/c2*1-27-21(26)9-4-2-3-5-14-23-18(11-13-20(23)25)10-12-19(24)16-7-6-8-17(22)15-16;;;/h6-8,10,12,15,18-19,24H,2-5,9,11,13-14H2,1H3;6-8,10,12,15,18H,2-5,9,11,13-14H2,1H3;;;/q;;;+1;-1/b2*12-10+;;;/t18-,19?;18-;;;/m00.../s1
InChIKeyQBFGQKAUPMYHDB-ZVOYVPLNSA-N
MW909.52 g/mol
LogP5.19
Rot. Bonds20

About CID 159806787

CID 159806787 (PubChem CID 159806787) has the molecular formula C42H55BBr2N2NaO8 and a molecular weight of 909.52 g/mol.

Molecular Properties

Compound NameCID 159806787
PubChem CID159806787
Molecular FormulaC42H55BBr2N2NaO8
Molecular Weight909.52 g/mol
Exact Mass907.23
IUPAC Name—
SMILESCOC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(=O)c1cccc(Br)c1.COC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(Br)c1.[B].[H-].[Na+]
InChIInChI=1S/C21H28BrNO4.C21H26BrNO4.B.Na.H/c2*1-27-21(26)9-4-2-3-5-14-23-18(11-13-20(23)25)10-12-19(24)16-7-6-8-17(22)15-16;;;/h6-8,10,12,15,18-19,24H,2-5,9,11,13-14H2,1H3;6-8,10,12,15,18H,2-5,9,11,13-14H2,1H3;;;/q;;;+1;-1/b2*12-10+;;;/t18-,19?;18-;;;/m00.../s1
InChIKeyQBFGQKAUPMYHDB-ZVOYVPLNSA-N
XLogP5.19
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10134349
methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 160640247
methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 10316917
methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118691887
7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91209252
7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91289837
methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 86295957
1-[3-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-2-dimethoxyphosphorylethanone;7-[2-[(E,3R)-3-hydroxy-3-[3-(4-methoxybenzoyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 87885599
ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69268734
methyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 86295956
methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 86295959
(5R)-1-butyl-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one;4-[2-[(2S)-2-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid;(5R)-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-oxoprop-1-enyl]-1-propylpyrrolidin-2-one
CID 158214358

Frequently Asked Questions

What is the IUPAC name of CID 159806787?
The IUPAC name of CID 159806787 (CID 159806787) is not available.
What is the SMILES notation for CID 159806787?
The canonical SMILES for CID 159806787 is COC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(=O)c1cccc(Br)c1.COC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(Br)c1.[B].[H-].[Na+].
What is the InChIKey of CID 159806787?
The InChIKey is QBFGQKAUPMYHDB-ZVOYVPLNSA-N. The full InChI is InChI=1S/C21H28BrNO4.C21H26BrNO4.B.Na.H/c2*1-27-21(26)9-4-2-3-5-14-23-18(11-13-20(23)25)10-12-19(24)16-7-6-8-17(22)15-16;;;/h6-8,10,12,15,18-19,24H,2-5,9,11,13-14H2,1H3;6-8,10,12,15,18H,2-5,9,11,13-14H2,1H3;;;/q;;;+1;-1/b2*12-10+;;;/t18-,19?;18-;;;/m00.../s1.
What are the key properties of CID 159806787?
CID 159806787 has a molecular weight of 909.52 g/mol, XLogP of 5.19, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159806787 is sourced from PubChem (CID 159806787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).