Chemical : (13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl) acetate
Casrn : 52013-77-1 |
MolName : (13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl) acetate |
MolecularFormula : C21H26O3 |
Smiles : CC(CC1)(C(CC2)C(CC3)C1c(cc1)c3cc1OC(C)=O)C21OC1 |
InChI : InChI=1S/C21H26O3/c1-13(22)24-15-4-6-16-14(11-15)3-5-18-17(16)7-9-20(2)19(18)8-10-21(20)12-23-21/h4,6,11,17-19H,3,5,7-10,12H2,1-2H3 |
InChIK : CMBIUIQSXCSGJQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : f4b6efdf11597dad |
TotalMolweight : 326.434 |
Molweight : 326.434 |
MonoisotopicMass : 326.188195 |
CLogP : 4.2266 |
CLogS : -4.699 |
H Acceptors : 3 |
TotalSurfaceArea : 243.82 |
Relative PSA : 0.16689 |
PolarSurfaceArea : 38.83 |
Druglikeness : -2.131 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.54167 |
Molecula Flexibility : 0.23627 |
Molecular Complexity : 0.90802 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 5 |
Rotatable Bond : 2 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 16 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
2 Click to Load Molecule - (13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl) acetate
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