CID 168917723

C39H58BF4NO4S — CID 168917723

IUPAC—
SMILESCCC(C)(C)CC.CCc1cc2c(cc1OC(=O)N1C3CCC1COC3)CCC1C2CCC2(C)C(=O)CCC12.[B]C(F)(F)C(F)(F)CCCS
InChIInChI=1S/C27H35NO4.C7H16.C5H7BF4S/c1-3-16-12-22-17(4-7-21-20(22)10-11-27(2)23(21)8-9-25(27)29)13-24(16)32-26(30)28-18-5-6-19(28)15-31-14-18;1-5-7(3,4)6-2;6-5(9,10)4(7,8)2-1-3-11/h12-13,18-21,23H,3-11,14-15H2,1-2H3;5-6H2,1-4H3;11H,1-3H2
InChIKeyBXYOMJHVSISOPB-UHFFFAOYSA-N
MW723.77 g/mol
LogP9.96
Rot. Bonds8

About CID 168917723

CID 168917723 (PubChem CID 168917723) has the molecular formula C39H58BF4NO4S and a molecular weight of 723.77 g/mol.

Molecular Properties

Compound NameCID 168917723
PubChem CID168917723
Molecular FormulaC39H58BF4NO4S
Molecular Weight723.77 g/mol
Exact Mass723.41
IUPAC Name—
SMILESCCC(C)(C)CC.CCc1cc2c(cc1OC(=O)N1C3CCC1COC3)CCC1C2CCC2(C)C(=O)CCC12.[B]C(F)(F)C(F)(F)CCCS
InChIInChI=1S/C27H35NO4.C7H16.C5H7BF4S/c1-3-16-12-22-17(4-7-21-20(22)10-11-27(2)23(21)8-9-25(27)29)13-24(16)32-26(30)28-18-5-6-19(28)15-31-14-18;1-5-7(3,4)6-2;6-5(9,10)4(7,8)2-1-3-11/h12-13,18-21,23H,3-11,14-15H2,1-2H3;5-6H2,1-4H3;11H,1-3H2
InChIKeyBXYOMJHVSISOPB-UHFFFAOYSA-N
XLogP9.96
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.77
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 168918152
CID 168918152
CID 168917713
CID 168917713
(2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate
CID 168918226
CID 168918248
CID 168918248
[(7R,8R,9S,13S,14S)-2-ethyl-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-(dimethylamino)piperidine-1-carboxylate
CID 176870734
(8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90937716
(13S,17S)-2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;(13S)-2-ethyl-3-(methoxymethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 158125031
[(7R,8R,9S,13S,14S)-2-ethyl-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-(2-oxopiperidin-1-yl)piperidine-1-carboxylate
CID 176870920
(8S,9R,13S,14S)-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124837092
[(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
(8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10250343
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

Frequently Asked Questions

What is the IUPAC name of CID 168917723?
The IUPAC name of CID 168917723 (CID 168917723) is not available.
What is the SMILES notation for CID 168917723?
The canonical SMILES for CID 168917723 is CCC(C)(C)CC.CCc1cc2c(cc1OC(=O)N1C3CCC1COC3)CCC1C2CCC2(C)C(=O)CCC12.[B]C(F)(F)C(F)(F)CCCS.
What is the InChIKey of CID 168917723?
The InChIKey is BXYOMJHVSISOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4.C7H16.C5H7BF4S/c1-3-16-12-22-17(4-7-21-20(22)10-11-27(2)23(21)8-9-25(27)29)13-24(16)32-26(30)28-18-5-6-19(28)15-31-14-18;1-5-7(3,4)6-2;6-5(9,10)4(7,8)2-1-3-11/h12-13,18-21,23H,3-11,14-15H2,1-2H3;5-6H2,1-4H3;11H,1-3H2.
What are the key properties of CID 168917723?
CID 168917723 has a molecular weight of 723.77 g/mol, XLogP of 9.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168917723 is sourced from PubChem (CID 168917723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).