CID 168918122

C43H68BF2NO5S — CID 168918122

IUPAC—
SMILESCC(=O)O.CC12CCC3c4ccc(N5CCC6(CCOCC6)CC5)cc4CCC3C1CC(F)C2=O.[B]C(C)(F)CCCCS(=O)C(C)(C)C(C)(C)CC
InChIInChI=1S/C27H36FNO2.C14H28BFOS.C2H4O2/c1-26-7-6-21-20-5-3-19(29-12-8-27(9-13-29)10-14-31-15-11-27)16-18(20)2-4-22(21)23(26)17-24(28)25(26)30;1-7-12(2,3)13(4,5)18(17)11-9-8-10-14(6,15)16;1-2(3)4/h3,5,16,21-24H,2,4,6-15,17H2,1H3;7-11H2,1-6H3;1H3,(H,3,4)
InChIKeySFGIDBBHSCXLOD-UHFFFAOYSA-N
MW759.89 g/mol
LogP9.52
Rot. Bonds9

About CID 168918122

CID 168918122 (PubChem CID 168918122) has the molecular formula C43H68BF2NO5S and a molecular weight of 759.89 g/mol.

Molecular Properties

Compound NameCID 168918122
PubChem CID168918122
Molecular FormulaC43H68BF2NO5S
Molecular Weight759.89 g/mol
Exact Mass759.49
IUPAC Name—
SMILESCC(=O)O.CC12CCC3c4ccc(N5CCC6(CCOCC6)CC5)cc4CCC3C1CC(F)C2=O.[B]C(C)(F)CCCCS(=O)C(C)(C)C(C)(C)CC
InChIInChI=1S/C27H36FNO2.C14H28BFOS.C2H4O2/c1-26-7-6-21-20-5-3-19(29-12-8-27(9-13-29)10-14-31-15-11-27)16-18(20)2-4-22(21)23(26)17-24(28)25(26)30;1-7-12(2,3)13(4,5)18(17)11-9-8-10-14(6,15)16;1-2(3)4/h3,5,16,21-24H,2,4,6-15,17H2,1H3;7-11H2,1-6H3;1H3,(H,3,4)
InChIKeySFGIDBBHSCXLOD-UHFFFAOYSA-N
XLogP9.52
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.89
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(8R,9S,13S,14S,16S)-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 10093577
CID 168918242
CID 168918242
CID 156742680
CID 156742680
(8R,9S,13S,14S,16R)-2-chloro-16-fluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11716781
2-[(8R,9S,13S,14S,16R)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-methylacetamide
CID 11244755
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
CID 168918152
CID 168918152
N,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide
CID 53322480
ethyl 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-2-oxoacetate
CID 90930207
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
CID 58621961
acetic acid;benzoic acid;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 170337830

Frequently Asked Questions

What is the IUPAC name of CID 168918122?
The IUPAC name of CID 168918122 (CID 168918122) is not available.
What is the SMILES notation for CID 168918122?
The canonical SMILES for CID 168918122 is CC(=O)O.CC12CCC3c4ccc(N5CCC6(CCOCC6)CC5)cc4CCC3C1CC(F)C2=O.[B]C(C)(F)CCCCS(=O)C(C)(C)C(C)(C)CC.
What is the InChIKey of CID 168918122?
The InChIKey is SFGIDBBHSCXLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FNO2.C14H28BFOS.C2H4O2/c1-26-7-6-21-20-5-3-19(29-12-8-27(9-13-29)10-14-31-15-11-27)16-18(20)2-4-22(21)23(26)17-24(28)25(26)30;1-7-12(2,3)13(4,5)18(17)11-9-8-10-14(6,15)16;1-2(3)4/h3,5,16,21-24H,2,4,6-15,17H2,1H3;7-11H2,1-6H3;1H3,(H,3,4).
What are the key properties of CID 168918122?
CID 168918122 has a molecular weight of 759.89 g/mol, XLogP of 9.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168918122 is sourced from PubChem (CID 168918122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).