Chemical : (2E,4E)-6-[(3R,3aR,5aS,6S,10aR,10bS)-6-(2-Carboxyethyl)-3a,5a,7,10b-tetramethyl-8-oxo-2,3,3a,4,5,5a,6,8,10a,10b-decahydro-1H-cyclopenta[7,8]naphtho[2,3-b]furan-3-yl]-2-methylhepta-2,4-dienoic acid
Casrn : 605664-52-6 |
MolName : (2E,4E)-6-[(3R,3aR,5aS,6S,10aR,10bS)-6-(2-Carboxyethyl)-3a,5a,7,10b-tetramethyl-8-oxo-2,3,3a,4,5,5a,6,8,10a,10b-decahydro-1H-cyclopenta[7,8]naphtho[2,3-b]furan-3-yl]-2-methylhepta-2,4-dienoic acid |
MolecularFormula : C30H40O6 |
Smiles : C[C@@H]([C@@H](CC1)[C@@](C)(CC[C@@]2(C)[C@H](CCC(O)=O)C3=C4C)[C@]1(C)[C@@H]2C=C3OC4=O)/C=C/C=C(\C)/C(O)=O |
InChI : InChI=1S/C30H40O6/c1-17(8-7-9-18(2)26(33)34)20-12-13-30(6)23-16-22-25(19(3)27(35)36-22)21(10-11-24(31)32)28(23,4)14-15-29(20,30)5/h7-9,16-17,20-21,23H,10-15H2,1-6H3,(H,31,32)(H,33,34)/b8-7+,18-9?/t17-,20+,21-,23+,28+,29-,30+/m1/s1 |
InChIK : XQPMQYSWONIJSL-OAJMFWCLSA-N |
CanonicalSyTyLFy : 8882fa5da2d6c57c |
TotalMolweight : 496.642 |
Molweight : 496.642 |
MonoisotopicMass : 496.28249 |
CLogP : 5.3756 |
CLogS : -5.24 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 371.64 |
Relative PSA : 0.20267 |
PolarSurfaceArea : 100.9 |
Druglikeness : 0.13793 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47222 |
Molecula Flexibility : 0.27435 |
Molecular Complexity : 0.98639 |
Fragments : 1 |
Non HAtoms : 36 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 7 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 22 |
AcidicOxygens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
2 Click to Load Molecule - (2E,4E)-6-[(3R,3aR,5aS,6S,10aR,10bS)-6-(2-Carboxyethyl)-3a,5a,7,10b-tetramethyl-8-oxo-2,3,3a,4,5,5a,6,8,10a,10b-decahydro-1H-cyclopenta[7,8]naphtho[2,3-b]furan-3-yl]-2-methylhepta-2,4-dienoic acid
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