CID 159539827

C59H72B2F2N2NaO7 — CID 159539827

IUPAC—
SMILESCC(=O)CC(=O)CC(O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.CC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.COB1C2CCCC1CCC2.[B].[H-].[Na+]
InChIInChI=1S/C25H28FNO3.C25H26FNO3.C9H17BO.B.Na.H/c2*1-16(2)27-23-7-5-4-6-22(23)25(18-8-10-19(26)11-9-18)24(27)13-12-20(29)15-21(30)14-17(3)28;1-11-10-8-4-2-5-9(10)7-3-6-8;;;/h4-13,16,20-21,29-30H,14-15H2,1-3H3;4-13,16,20,29H,14-15H2,1-3H3;8-9H,2-7H2,1H3;;;/q;;;;+1;-1/b2*13-12+;;;;/t20-,21+;;;;;/m1...../s1
InChIKeyNQGPOBQTUYEMNH-NPQYMWJBSA-N
MW1003.84 g/mol
LogP9.94
Rot. Bonds17

About CID 159539827

CID 159539827 (PubChem CID 159539827) has the molecular formula C59H72B2F2N2NaO7 and a molecular weight of 1003.84 g/mol.

Molecular Properties

Compound NameCID 159539827
PubChem CID159539827
Molecular FormulaC59H72B2F2N2NaO7
Molecular Weight1003.84 g/mol
Exact Mass1003.54
IUPAC Name—
SMILESCC(=O)CC(=O)CC(O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.CC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.COB1C2CCCC1CCC2.[B].[H-].[Na+]
InChIInChI=1S/C25H28FNO3.C25H26FNO3.C9H17BO.B.Na.H/c2*1-16(2)27-23-7-5-4-6-22(23)25(18-8-10-19(26)11-9-18)24(27)13-12-20(29)15-21(30)14-17(3)28;1-11-10-8-4-2-5-9(10)7-3-6-8;;;/h4-13,16,20-21,29-30H,14-15H2,1-3H3;4-13,16,20,29H,14-15H2,1-3H3;8-9H,2-7H2,1H3;;;/q;;;;+1;-1/b2*13-12+;;;;/t20-,21+;;;;;/m1...../s1
InChIKeyNQGPOBQTUYEMNH-NPQYMWJBSA-N
XLogP9.94
TPSA130.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.84
LogP ≤ 59.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione
CID 58850460
sodium;(3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995871
(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67279140
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid
CID 175141944
sodium (E,3S,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 23724787
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;zinc
CID 174650768
tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
CID 53401363
tert-butyl (5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
CID 69236475
propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 50900775
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;phosphoric acid
CID 75202663
potassium (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 25068800
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxy-N,N-dimethylhept-6-enamide
CID 11351121

Frequently Asked Questions

What is the IUPAC name of CID 159539827?
The IUPAC name of CID 159539827 (CID 159539827) is not available.
What is the SMILES notation for CID 159539827?
The canonical SMILES for CID 159539827 is CC(=O)CC(=O)CC(O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.CC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.COB1C2CCCC1CCC2.[B].[H-].[Na+].
What is the InChIKey of CID 159539827?
The InChIKey is NQGPOBQTUYEMNH-NPQYMWJBSA-N. The full InChI is InChI=1S/C25H28FNO3.C25H26FNO3.C9H17BO.B.Na.H/c2*1-16(2)27-23-7-5-4-6-22(23)25(18-8-10-19(26)11-9-18)24(27)13-12-20(29)15-21(30)14-17(3)28;1-11-10-8-4-2-5-9(10)7-3-6-8;;;/h4-13,16,20-21,29-30H,14-15H2,1-3H3;4-13,16,20,29H,14-15H2,1-3H3;8-9H,2-7H2,1H3;;;/q;;;;+1;-1/b2*13-12+;;;;/t20-,21+;;;;;/m1...../s1.
What are the key properties of CID 159539827?
CID 159539827 has a molecular weight of 1003.84 g/mol, XLogP of 9.94, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159539827 is sourced from PubChem (CID 159539827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).