CID 168918242

C37H55BF4N2O4S — CID 168918242

IUPAC—
SMILES[B]C(F)(F)C(F)(F)CCCS(=O)C(C)(C)C(C)(C)CC.[H]/N=C1\CCC2C3CCc4cc(OC(=O)N5CCOC(C)C5)ccc4C3CCC12C
InChIInChI=1S/C24H32N2O3.C13H23BF4OS/c1-15-14-26(11-12-28-15)23(27)29-17-4-6-18-16(13-17)3-5-20-19(18)9-10-24(2)21(20)7-8-22(24)25;1-6-10(2,3)11(4,5)20(19)9-7-8-12(15,16)13(14,17)18/h4,6,13,15,19-21,25H,3,5,7-12,14H2,1-2H3;6-9H2,1-5H3/b25-22+;
InChIKeyYKODLMHBARKFRM-OSMRDGEFSA-N
MW710.73 g/mol
LogP8.91
Rot. Bonds9

About CID 168918242

CID 168918242 (PubChem CID 168918242) has the molecular formula C37H55BF4N2O4S and a molecular weight of 710.73 g/mol.

Molecular Properties

Compound NameCID 168918242
PubChem CID168918242
Molecular FormulaC37H55BF4N2O4S
Molecular Weight710.73 g/mol
Exact Mass710.39
IUPAC Name—
SMILES[B]C(F)(F)C(F)(F)CCCS(=O)C(C)(C)C(C)(C)CC.[H]/N=C1\CCC2C3CCc4cc(OC(=O)N5CCOC(C)C5)ccc4C3CCC12C
InChIInChI=1S/C24H32N2O3.C13H23BF4OS/c1-15-14-26(11-12-28-15)23(27)29-17-4-6-18-16(13-17)3-5-20-19(18)9-10-24(2)21(20)7-8-22(24)25;1-6-10(2,3)11(4,5)20(19)9-7-8-12(15,16)13(14,17)18/h4,6,13,15,19-21,25H,3,5,7-12,14H2,1-2H3;6-9H2,1-5H3/b25-22+;
InChIKeyYKODLMHBARKFRM-OSMRDGEFSA-N
XLogP8.91
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.73
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

CID 168917713
CID 168917713
(17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxylate
CID 168917989
CID 156742680
CID 156742680
(17-imino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]carbamate
CID 168917871
CID 168918122
CID 168918122
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate
CID 171341990
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
CID 168917723
CID 168917723
[(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-pyridin-4-ylpiperidine-1-carboxylate
CID 176870808
(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 635289
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5-tetrafluorohexylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170265953
[(8S,9R,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate
CID 11873525

Frequently Asked Questions

What is the IUPAC name of CID 168918242?
The IUPAC name of CID 168918242 (CID 168918242) is not available.
What is the SMILES notation for CID 168918242?
The canonical SMILES for CID 168918242 is [B]C(F)(F)C(F)(F)CCCS(=O)C(C)(C)C(C)(C)CC.[H]/N=C1\CCC2C3CCc4cc(OC(=O)N5CCOC(C)C5)ccc4C3CCC12C.
What is the InChIKey of CID 168918242?
The InChIKey is YKODLMHBARKFRM-OSMRDGEFSA-N. The full InChI is InChI=1S/C24H32N2O3.C13H23BF4OS/c1-15-14-26(11-12-28-15)23(27)29-17-4-6-18-16(13-17)3-5-20-19(18)9-10-24(2)21(20)7-8-22(24)25;1-6-10(2,3)11(4,5)20(19)9-7-8-12(15,16)13(14,17)18/h4,6,13,15,19-21,25H,3,5,7-12,14H2,1-2H3;6-9H2,1-5H3/b25-22+;.
What are the key properties of CID 168918242?
CID 168918242 has a molecular weight of 710.73 g/mol, XLogP of 8.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168918242 is sourced from PubChem (CID 168918242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).