(8S,21S)-16,26-dimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-13-ol
PubChem CID: 14527214
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C1CCCC(C1)CC1CCCC3CCC4CC5CC6CCCC(C2)C6CC5CC4C31 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccc6-cccccc6O))))C[C@@H]NC)CCcc6ccOcc[C@H]C%20)NC)CCc6ccc%10Oc%14c%18)))))OC |
| Heavy Atom Count | 43.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)C1CCCC(C1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8S,21S)-16,26-dimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-13-ol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H36N2O5 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)-c1cccc(c1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2 |
| Inchi Key | OZRDZWNMHMHRQG-NSOVKSMOSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | tiliaresine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | (8S,21S)-16,26-dimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-13-ol |
| Exact Mass | 576.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 576.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H36N2O5/c1-37-11-9-22-17-32-33-18-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-35-23(10-12-38(28)2)31(41-4)19-34(42-32)36(35)43-33/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28-/m0/s1 |
| Smiles | CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)O)C6=C(C=CC(=C6)C[C@H]7C8=C(O4)C(=CC(=C8CCN7C)OC)O3)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Tiliacora Racemosa (Plant) Rel Props:Reference:ISBN:9788185042145