Chemical : (1S,3R,5E,7E)-(6,19,19-~2~H_3_)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol
Casrn : 128723-16-0 |
MolName : (1S,3R,5E,7E)-(6,19,19-~2~H_3_)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol |
MolecularFormula : C27H41O3D3 |
Smiles : [2H]C([2H])=C([C@H](C[C@@H](C1)O)O)/C1=C(\[2H])/C=C(\CCC1)/[C@H](CC2)[C@@]1(C)[C@H]2[C@H](C)CCCC(C)(C)O |
InChI : InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/t18-,22+,23-,24-,25+,27-/m1/s1/i2D2,11D |
InChIK : GMRQFYUYWCNGIN-PBAKEJQBSA-N |
CanonicalSyTyLFy : 19f2998b6b2ce1a8 |
TotalMolweight : 419.662 |
Molweight : 419.662 |
MonoisotopicMass : 419.34757 |
CLogP : 5.9646 |
CLogS : -5.146 |
H Acceptors : 3 |
H Donors : 3 |
TotalSurfaceArea : 334.18 |
Relative PSA : 0.1176 |
PolarSurfaceArea : 60.69 |
Druglikeness : -2.6386 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.48485 |
Molecula Flexibility : 0.33768 |
Molecular Complexity : 0.93025 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 6 |
Electronegative Atoms : 3 |
StereoCenters : 6 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Sp3Atoms : 24 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
2 Click to Load Molecule - (1S,3R,5E,7E)-(6,19,19-~2~H_3_)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
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