Chemical : (24R)-Ergost-4-ene--stigmast-4-ene (1/1)
Casrn : 71609-17-1 |
MolName : (24R)-Ergost-4-ene--stigmast-4-ene (1/1) |
MolecularFormula : C29H50.C28H48 |
Smiles : CC[C@H](CC[C@@H](C)[C@@H](CC1)[C@@](C)(CC2)[C@@H]1[C@H](CC1)[C@H]2[C@]2(C)C1=CCCC2)C(C)C.CC(C)[C@H](C)CC[C@@H](C)[C@@H](CC1)[C@@](C)(CC2)[C@@H]1[C@H](CC1)[C@H]2[C@]2(C)C1=CCCC2 |
InChI : InChI=1S/C29H50.C28H48/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6;1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h10,20-22,24-27H,7-9,11-19H2,1-6H3;9,19-21,23-26H,7-8, |
InChIK : WVQSNEPVQVGZHX-FBEOJGABSA-N |
CanonicalSyTyLFy : 672edcf6148e841a |
TotalMolweight : 783.405 |
Molweight : 398.716 |
MonoisotopicMass : 398.39125 |
CLogP : 8.7073 |
CLogS : -7.068 |
TotalSurfaceArea : 331.21 |
Druglikeness : -8.2838 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.51724 |
Molecula Flexibility : 0.35478 |
Molecular Complexity : 0.90925 |
Fragments : 2 |
Non HAtoms : 29 |
StereoCenters : 8 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 27 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |