(8R,9S,10R,13R,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-1,2,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)

Formula:C21H28O2 CAS:100021-05-4

Property	Value
Casrn	100021-05-4
MolName	(8R,9S,10R,13R,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-1,2,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
MolecularFormula	C21H28O2
Smiles	CC[C@@](CC1)([C@@H](CC2)[C@H]3[C@H]1[C@@H](CCC(C1)=O)C1=CC3)[C@@]2(C#C)O
InChI	InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,5,16-19,23H,3,6-13H2,1H3/t16-,17+,18+,19+,20-,21+/m1/s1
InChIK	LYRBZVWRTAFWPO-RDWCLUPISA-N
CanonicalSyTyLFy	5d21fa1a0f4005c2
TotalMolweight	312.451
Molweight	312.451
MonoisotopicMass	312.20893
CLogP	3.538
CLogS	-4.587
H Acceptors	2
H Donors	1
TotalSurfaceArea	239.04
Relative PSA	0.10935
PolarSurfaceArea	37.3
Druglikeness	0.95307
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions
Shape Index	0.52174
Molecula Flexibility	0.18841
Molecular Complexity	0.93402
Fragments	1
Non HAtoms	23
NonCHAtoms	2
Electronegative Atoms	2
StereoCenters	6
Rotatable Bond	1
Rings Closures	4
Small Rings	4
Sp3Atoms	17
StereoCon	this enantiomer

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664
100-54-9	none	none	none	C6H4N2	104.112	-6.0498
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952
1000-30-2	none	none	high	C9H16O	140.225	-7.4662
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244
1000-78-8	high	low	none	C11H24N2	184.326	-10.254
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503
100-97-0	high	high	high	C6H12N4	140.189	1.5849
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856
100-81-2	none	none	none	C8H11N	121.182	-2.1005
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651
1000339-36-5	none	none	none	C16H19NO3S	305.397	-3.4866
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216
100-52-7	high	high	high	C7H6O	106.124	-4.225
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679
10002-97-8	none	none	none	C18H30O2	278.434	0.24997
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232
1000339-28-5	none	none	none	C14H8N2OBrCl	335.588	-0.59356
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344
1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35
100-27-6	low	none	none	C8H9NO3	167.163	-9.2735
100-09-4	none	none	none	C8H8O3	152.149	-1.597
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179
1000018-50-7	none	none	none	C13H16N2O4	264.28	-7.3568
100010-99-9	none	none	none	C11H24O2	188.31	-23.185
017257-81-7	none	none	none	C6H10O2	114.143	0.9106
100-55-0	none	none	none	C6H7NO	109.128	-1.9045
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248

1 — Click to Load Molecule — (8R,9S,10R,13R,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-1,2,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) | 2 — Click to Load Molecule — (8R,9S,10R,13R,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-1,2,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)