Chemical : (1r,3as,3br,5as,12as,12bs,14ar)-12a,14a-dimethyl-1-[(2r)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,6,7,12,12a,12b,13,14,14a-hexadecahydrocyclopenta[5,6]naphtho[2,1-b]carbazole
Casrn : 4356-25-6 |
MolName : (1r,3as,3br,5as,12as,12bs,14ar)-12a,14a-dimethyl-1-[(2r)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,6,7,12,12a,12b,13,14,14a-hexadecahydrocyclopenta[5,6]naphtho[2,1-b]carbazole |
MolecularFormula : C33H49N |
Smiles : CC(C)CCC[C@@H](C)[C@@H](CC1)[C@@](C)(CC2)[C@@H]1[C@H](CC1)[C@H]2[C@@](C)(C2)[C@@H]1Cc1c2c(cccc2)c2[nH]1 |
InChI : InChI=1S/C33H49N/c1-21(2)9-8-10-22(3)27-15-16-28-25-14-13-23-19-31-26(24-11-6-7-12-30(24)34-31)20-33(23,5)29(25)17-18-32(27,28)4/h6-7,11-12,21-23,25,27-29,34H,8-10,13-20H2,1-5H3/t22-,23-,25-,27+,28+,29+,32-,33+/m1/s1 |
InChIK : UJPMSSIEJPGKGY-OKTNOYCCSA-N |
CanonicalSyTyLFy : 259bcad3856af58c |
TotalMolweight : 459.759 |
Molweight : 459.759 |
MonoisotopicMass : 459.386499 |
CLogP : 8.9969 |
CLogS : -8.009 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 364.41 |
Relative PSA : 0.038391 |
PolarSurfaceArea : 15.79 |
Druglikeness : -2.0744 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52941 |
Molecula Flexibility : 0.21788 |
Molecular Complexity : 0.97335 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 8 |
Rotatable Bond : 5 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 25 |
Symmetricatoms : 1 |
Aromatic Nitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
2 Click to Load Molecule - (1r,3as,3br,5as,12as,12bs,14ar)-12a,14a-dimethyl-1-[(2r)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,6,7,12,12a,12b,13,14,14a-hexadecahydrocyclopenta[5,6]naphtho[2,1-b]carbazole
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