| ChEBI182502 (97586) |
| Formula | C29H46O |
| MW | 410.68 |
| InChIKey | XHRPJMCAEXVFFM-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 76 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 4 |
| Number_Bonds | 79 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 7 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 6.91 |
| logP | 8.1531 |
| PSA | 17.07 |
| MR | 131.793 |
| ABS | 0.55 |
| Solubility | moderately |
| 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 | (5~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-17-[(~{Z},1~{R})-4-isopropyl-1-methyl-hex-4-enyl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES | C1=C2C3CCC(C3(CCC2C4(CCC(=O)CC4C1)C)C)C(C)CCC(=CC)C(C)C |
| Canonical_SMILES | C/C=C(C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2)C |
| InChI | 1/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22,25-27H,8-10,12-18H2,1-6H3 |
| InChI_3D | 1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22,25-27H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,25-,26+,27+,28+,29-/m1/s1 |
| AuxInfo | 1/0/N:20,23,24,25,21,22,4,27,26,6,1,12,10,7,11,9,13,8,28,29,5,16,3,2,17,14,15,18,19,30/E:(2,3)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s1;s3;s3;s7;;;s10;s11;s2s10;s2s11;s6s8;s12;s9s15s16;s13s14s17;s4;s18;s19;;;;s5;s26;s5s23s24;s17s25s27;d3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;/rC:3.4748,.0023,0;3.4759,1.0071,0;;1.173,6.484,0;2.1574,6.6598,0;2.6037,-.4989,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.833,5.5435,0;2.6037,.5088,0;5.2163,2.0206,0;1.5569,7.9402,0;2.8373,8.5407,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;2.4973,7.6003,0;4.0908,4.366,0;-.8653,-.5013,0;3.9075,-.2483,0;.8507,6.8663,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;1.3033,5.3736,0;.3628,5.7135,0;.6631,5.0733,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;1.7268,8.4104,0;1.3869,7.47,0;1.0866,8.1102,0;3.3075,8.3708,0;2.367,8.7107,0;3.0072,9.0109,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;2.4196,5.573,0;3.1842,6.2175,0;3.0641,4.8083,0;3.8287,5.4528,0;2.9675,7.4303,0;3.7085,4.0437,0; |
| Duplicates | ChEBI182502 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182502.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182502.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182502.sdf |