HOL
Summary
| Name: | ALPHA-CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-ALPHA-D-GLYCERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE |
| Formula: | C36 H62 N O9 P |
| Formal charge: | 0 |
| Formula weight: | 683.853 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3alpha,8alpha)-cholest-5-en-3-yl {3-[(2-deoxy-5-O-phosphono-alpha-D-erythro-pentofuranosyl)oxy]propyl}carbamate |
| OpenEye OEToolkits | 1.5.0 | [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(2S,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxypropyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCC5OC(OCCCNC(=O)OC3CC2=CCC1C4CCC(C(C)CCCC(C)C)C4(C)CCC1C2(C)CC3)CC5O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)NCCCO[C@@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5 |
| SMILES | CACTVS | 3.341 | CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)NCCCO[CH]5C[CH](O)[CH](CO[P](O)(O)=O)O5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCCO[C@@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O)C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCCOC5CC(C(O5)COP(=O)(O)O)O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C36H62NO9P/c1-23(2)8-6-9-24(3)28-12-13-29-27-11-10-25-20-26(14-16-35(25,4)30(27)15-17-36(28,29)5)45-34(39)37-18-7-19-43-33-21-31(38)32(46-33)22-44-47(40,41)42/h10,23-24,26-33,38H,6-9,11-22H2,1-5H3,(H,37,39)(H2,40,41,42)/t24-,26+,27+,28-,29+,30+,31+,32-,33+,35+,36-/m1/s1 |
| InChIKey | InChI | 1.03 | DLOGQQLENLVKDG-ROZGVMSWSA-N |
