A1AWD
Summary
| Name: | N-{5-[(4bS,8R,8aS,15bR)-1,8a-dihydroxy-5,6,8,8a,9,15b-hexahydro-7H-4,8-methano[1]benzofuro[3,2-c]pyrido[3,4-b]acridin-7-yl]pentyl}guanidine |
| Formula: | C29 H33 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 499.604 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{5-[(4bS,8R,8aS,15bR)-1,8a-dihydroxy-5,6,8,8a,9,15b-hexahydro-7H-4,8-methano[1]benzofuro[3,2-c]pyrido[3,4-b]acridin-7-yl]pentyl}guanidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N=C(N)NCCCCCN1CCC23c4c5OC2c2nc6ccccc6cc2CC3(O)C1Cc4ccc5O |
| InChI | InChI | 1.06 | InChI=1S/C29H33N5O3/c30-27(31)32-11-4-1-5-12-34-13-10-28-23-18-8-9-21(35)25(23)37-26(28)24-19(16-29(28,36)22(34)15-18)14-17-6-2-3-7-20(17)33-24/h2-3,6-9,14,22,26,35-36H,1,4-5,10-13,15-16H2,(H4,30,31,32)/t22-,26+,28+,29-/m1/s1 |
| InChIKey | InChI | 1.06 | WEQLQEBFUICRPW-KFDULEKRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)NCCCCCN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)Cc6cc7ccccc7nc46)c35 |
| SMILES | CACTVS | 3.385 | NC(=N)NCCCCCN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[C]2(O)Cc6cc7ccccc7nc46)c35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\NCCCCCN1CC[C@]23c4c5ccc(c4O[C@H]2c6c(cc7ccccc7n6)C[C@]3([C@H]1C5)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cc3c(n2)C4C56CCN(C(C5(C3)O)Cc7c6c(c(cc7)O)O4)CCCCCNC(=N)N |
