Chemical : (1s,3as,3br,5as,11as,11bs,13as)-8-amino-1,11a,13a-trimethyl-2,3,3a,3b,4,5,5a,6,11,11a,11b,12,13,13a-tetradecahydro-1h-cyclopenta[5,6]naphtho[1,2-g]quinazolin-1-ol
Casrn : 3642-84-0 |
MolName : (1s,3as,3br,5as,11as,11bs,13as)-8-amino-1,11a,13a-trimethyl-2,3,3a,3b,4,5,5a,6,11,11a,11b,12,13,13a-tetradecahydro-1h-cyclopenta[5,6]naphtho[1,2-g]quinazolin-1-ol |
MolecularFormula : C22H33N3O |
Smiles : C[C@](CC1)([C@@](C)(CC2)[C@@H]1[C@H](CC1)[C@H]2[C@@](C)(C2)[C@@H]1Cc1c2cnc(N)n1)O |
InChI : InChI=1S/C22H33N3O/c1-20-11-13-12-24-19(23)25-18(13)10-14(20)4-5-15-16(20)6-8-21(2)17(15)7-9-22(21,3)26/h12,14-17,26H,4-11H2,1-3H3,(H2,23,24,25)/t14-,15-,16-,17-,20+,21+,22+/m1/s1 |
InChIK : NPDFNGCPXMLQER-KZNLHOGRSA-N |
CanonicalSyTyLFy : e9bfcb3c4d080355 |
TotalMolweight : 355.524 |
Molweight : 355.524 |
MonoisotopicMass : 355.262362 |
CLogP : 3.5545 |
CLogS : -4.707 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 259.74 |
Relative PSA : 0.19369 |
PolarSurfaceArea : 72.03 |
Druglikeness : 2.2494 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.13108 |
Molecular Complexity : 0.95619 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 7 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 19 |
Aromatic Nitrogens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
2 Click to Load Molecule - (1s,3as,3br,5as,11as,11bs,13as)-8-amino-1,11a,13a-trimethyl-2,3,3a,3b,4,5,5a,6,11,11a,11b,12,13,13a-tetradecahydro-1h-cyclopenta[5,6]naphtho[1,2-g]quinazolin-1-ol
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