CID 168917713

C35H53BF4N2O3S — CID 168917713

IUPAC—
SMILESCCC(C)(C)CC.[B]C(F)(F)C(F)(F)CCCS.[H]/N=C1\CCC2C3CCc4cc(OC(=O)N5CCOCC5)ccc4C3CCC12C
InChIInChI=1S/C23H30N2O3.C7H16.C5H7BF4S/c1-23-9-8-18-17-5-3-16(28-22(26)25-10-12-27-13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)24;1-5-7(3,4)6-2;6-5(9,10)4(7,8)2-1-3-11/h3,5,14,18-20,24H,2,4,6-13H2,1H3;5-6H2,1-4H3;11H,1-3H2/b24-21+;;
InChIKeySYVJJAWECDCEPN-KYUJBFBKSA-N
MW668.69 g/mol
LogP9.32
Rot. Bonds7

About CID 168917713

CID 168917713 (PubChem CID 168917713) has the molecular formula C35H53BF4N2O3S and a molecular weight of 668.69 g/mol.

Molecular Properties

Compound NameCID 168917713
PubChem CID168917713
Molecular FormulaC35H53BF4N2O3S
Molecular Weight668.69 g/mol
Exact Mass668.38
IUPAC Name—
SMILESCCC(C)(C)CC.[B]C(F)(F)C(F)(F)CCCS.[H]/N=C1\CCC2C3CCc4cc(OC(=O)N5CCOCC5)ccc4C3CCC12C
InChIInChI=1S/C23H30N2O3.C7H16.C5H7BF4S/c1-23-9-8-18-17-5-3-16(28-22(26)25-10-12-27-13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)24;1-5-7(3,4)6-2;6-5(9,10)4(7,8)2-1-3-11/h3,5,14,18-20,24H,2,4,6-13H2,1H3;5-6H2,1-4H3;11H,1-3H2/b24-21+;;
InChIKeySYVJJAWECDCEPN-KYUJBFBKSA-N
XLogP9.32
TPSA62.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.69
LogP ≤ 59.32
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 168918242
CID 168918242
(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 168917723
CID 168917723
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 168918152
CID 168918152
CID 168917965
CID 168917965
[(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
(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
CID 168918248
CID 168918248
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 91751488

Frequently Asked Questions

What is the IUPAC name of CID 168917713?
The IUPAC name of CID 168917713 (CID 168917713) is not available.
What is the SMILES notation for CID 168917713?
The canonical SMILES for CID 168917713 is CCC(C)(C)CC.[B]C(F)(F)C(F)(F)CCCS.[H]/N=C1\CCC2C3CCc4cc(OC(=O)N5CCOCC5)ccc4C3CCC12C.
What is the InChIKey of CID 168917713?
The InChIKey is SYVJJAWECDCEPN-KYUJBFBKSA-N. The full InChI is InChI=1S/C23H30N2O3.C7H16.C5H7BF4S/c1-23-9-8-18-17-5-3-16(28-22(26)25-10-12-27-13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)24;1-5-7(3,4)6-2;6-5(9,10)4(7,8)2-1-3-11/h3,5,14,18-20,24H,2,4,6-13H2,1H3;5-6H2,1-4H3;11H,1-3H2/b24-21+;;.
What are the key properties of CID 168917713?
CID 168917713 has a molecular weight of 668.69 g/mol, XLogP of 9.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168917713 is sourced from PubChem (CID 168917713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).