| ChEBI181503_s0 (97030) |
| Formula | C22H38O8 |
| MW | 430.54 |
| InChIKey | RLYPFWBODVDUHT-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 68 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 4 |
| Number_Bonds | 71 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 11 |
| ONatoms | 8 |
| HB_Donor | 4 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 8 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.67 |
| logP | 0.787 |
| PSA | 121.14 |
| MR | 107.955 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 0 |
| PM7_Total_Energy_ev | 0 |
| PM7_Electronic_Energy_ev | 0 |
| PM7_Dipole_Debye | 0 |
| PM7_HOMO_Energy_ev | 0 |
| PM7_LUMO_Energy_ev | 0 |
| PM7_COSMO_Area_square_ang | 0 |
| PM7_COSMO_Volue_cubic_ang | 0 |
| PM7_Electron_Affinity_ev | 0 |
| PM7_Ionization_Energy_ev | 0 |
| PM7_Energy_Gap_ev | 0 |
| PM7_Global_Hardness_ev | 0 |
| PM7_Global_Softness_ev | 0 |
| PM7_Chemical_Potential_ev | 0 |
| PM7_Electronigativity_ev | 0 |
| PM7_Back_Donation_Energy_ev | 0 |
| PM7_Electrophilicity_ev | 0 |
| OPENEYE_Name | (1~{S},2~{S},3~{S},4~{a}~{S},5~{R},6~{R},8~{a}~{S})-5-[2-[(2~{R},3~{S},4~{S},5~{S})-3,4-dihydroxy-2,5-dimethoxy-tetrahydrofuran-3-yl]ethyl]-5,6,8~{a}-trimethyl-spiro[decalin-1,2'-oxirane]-2,3-diol |
| SMILES | C1CC2(C(CC(C(C23CO3)O)O)C(C1C)(C)CCC4(C(C(OC4OC)OC)O)O)C |
| Canonical_SMILES | CO[C@@H]1O[C@@H]([C@H]([C@@]1(O)CC[C@]1(C)[C@H](C)CC[C@]2([C@H]1C[C@H](O)[C@@H]([C@]12CO1)O)C)O)OC |
| InChI | 1/C22H38O8/c1-12-6-7-20(3)14(10-13(23)15(24)22(20)11-29-22)19(12,2)8-9-21(26)16(25)17(27-4)30-18(21)28-5/h12-18,23-26H,6-11H2,1-5H3 |
| InChI_3D | 1S/C22H38O8/c1-12-6-7-20(3)14(10-13(23)15(24)22(20)11-29-22)19(12,2)8-9-21(26)16(25)17(27-4)30-18(21)28-5/h12-18,23-26H,6-11H2,1-5H3/t12-,13+,14+,15+,16-,17+,18-,19-,20+,21+,22+/m1/s1 |
| AuxInfo | 1/0/N:16,18,17,19,20,1,2,21,22,3,4,6,7,5,8,9,10,11,14,12,15,13,25,26,27,28,29,30,23,24/rA:68cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s1;s3;s7;;s9;;s2s5;s4s8s12;s5s6;s9s11;s6;s12;s14;;;s14;s15s21;s4s13;s10s11;s7;s8;s9;s15;s10s19;s11s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;s27;s28;/rC:6.3219,.5247,0;7.1691,-.0066,0;6.2123,-2.4733,0;8.9791,-1.5737,0;6.2488,-1.474,0;5.4382,.0566,0;7.0595,-3.0046,0;7.9432,-2.5365,0;;-.3065,.9518,0;1.3133,.9518,0;7.1326,-1.0059,0;7.9797,-1.5372,0;5.4017,-.9427,0;1.0015,0,0;4.9001,1.7219,0;6.2854,-.4746,0;4.7435,-2.5642,0;-2.8194,-.1652,0;2.3151,2.6828,0;3.6905,-.5761,0;2.7127,-.3666,0;8.511,-.69,0;.5008,1.5426,0;5.8865,-4.3032,0;8.4813,-4.2018,0;.1814,-1.7406,0;.8962,-.9944,0;-1.9056,.241,0;1.8142,1.8173,0;6.657,.8957,0;6.0147,.9192,0;7.658,-.1113,0;7.3571,.4567,0;5.7234,-2.3686,0;6.0243,-2.9366,0;9.0479,-2.069,0;9.4549,-1.42,0;6.6724,-1.7396,0;4.9429,-.0121,0;7.3667,-3.3991,0;8.4385,-2.4677,0;-.4893,-.1031,0;-.5571,1.3845,0;1.7697,.7476,0;5.3758,1.8756,0;4.4243,1.5681,0;4.7463,2.1976,0;6.551,-.051,0;6.0197,-.8982,0;5.8618,-.209,0;5.2068,-2.7522,0;4.2802,-2.3762,0;4.5554,-3.0275,0;-2.6163,-.6221,0;-3.0225,.2917,0;-3.2763,-.3683,0;1.8824,2.9332,0;2.7479,2.4323,0;2.5656,3.1155,0;3.7952,-.0872,0;3.5857,-1.065,0;2.8174,.1223,0;2.6079,-.8555,0;6.0402,-4.779,0;8.9702,-4.3065,0;-.2234,-2.0341,0;1.3004,-1.2887,0; |
| Duplicates | ChEBI181503_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181503_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181503_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181503_s0.sdf |