Chemical : (1R,5R,7S,8R)-4-Hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione--N-cyclohexylcyclohexanamine (1/1)
Casrn : 238074-03-8 |
MolName : (1R,5R,7S,8R)-4-Hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione--N-cyclohexylcyclohexanamine (1/1) |
MolecularFormula : C35H52O4.C12H23N |
Smiles : CC(C)C([C@@]([C@](C)(CCC=C(C)C)[C@@H](CC=C(C)C)C[C@]1(CC=C(C)C)C(O)=C2CC=C(C)C)(C1=O)C2=O)=O.C(CC1)CCC1NC1CCCCC1 |
InChI : InChI=1S/C35H52O4.C12H23N/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3;11-13H,1-10H2/t27-,33-,34-,35+;/m1. |
InChIK : KJVNMVCMFQAPDM-CFXRPKBBSA-N |
CanonicalSyTyLFy : 6e523dd763878793 |
TotalMolweight : 718.115 |
Molweight : 536.794 |
MonoisotopicMass : 536.38656 |
CLogP : 9.8188 |
CLogS : -6.254 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 441.51 |
Relative PSA : 0.11828 |
PolarSurfaceArea : 71.44 |
Druglikeness : -2.6197 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.33333 |
Molecula Flexibility : 0.49981 |
Molecular Complexity : 1.0301 |
Fragments : 2 |
Non HAtoms : 39 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 4 |
Rotatable Bond : 11 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 23 |
Symmetricatoms : 5 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
2 Click to Load Molecule - (1R,5R,7S,8R)-4-Hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione--N-cyclohexylcyclohexanamine (1/1)
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