Chemical : (1s,3as,3br,5as,7ar,8as,8bs,8cs,10as)-8b,10a-dimethyl-7-oxooctadecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate
Casrn : 2205-90-5 |
MolName : (1s,3as,3br,5as,7ar,8as,8bs,8cs,10as)-8b,10a-dimethyl-7-oxooctadecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate |
MolecularFormula : C22H32O3 |
Smiles : C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1[C@@](C)([C@@H]1[C@H]4C1)[C@@H]3CC4=O)[C@H]2OC(C)=O |
InChI : InChI=1S/C22H32O3/c1-12(23)25-20-7-6-16-14-5-4-13-10-19(24)15-11-18(15)22(13,3)17(14)8-9-21(16,20)2/h13-18,20H,4-11H2,1-3H3/t13-,14-,15-,16+,17+,18-,20-,21+,22+/m1/s1 |
InChIK : UFAXZINNTFGWKA-KMDDHJCHSA-N |
CanonicalSyTyLFy : cf2facb5f1ce4806 |
TotalMolweight : 344.493 |
Molweight : 344.493 |
MonoisotopicMass : 344.235145 |
CLogP : 3.9887 |
CLogS : -4.871 |
H Acceptors : 3 |
TotalSurfaceArea : 246.68 |
Relative PSA : 0.14626 |
PolarSurfaceArea : 43.37 |
Druglikeness : 0.61685 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52 |
Molecula Flexibility : 0.18177 |
Molecular Complexity : 0.95078 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 9 |
Rotatable Bond : 2 |
Rings Closures : 5 |
Small Rings : 6 |
Sp3Atoms : 21 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
2 Click to Load Molecule - (1s,3as,3br,5as,7ar,8as,8bs,8cs,10as)-8b,10a-dimethyl-7-oxooctadecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate
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