(1R,2S,6R,8S,9S,10R)-1,15-dihydroxy-9,16-dimethoxy-3-methyl-7,11-dioxa-3-azapentacyclo[8.8.0.02,6.06,8.013,18]octadeca-13,15,17-trien-12-one
PubChem CID: 101927637
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,6R,8S,9S,10R)-1,15-dihydroxy-9,16-dimethoxy-3-methyl-7,11-dioxa-3-azapentacyclo[8.8.0.02,6.06,8.013,18]octadeca-13,15,17-trien-12-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C18H21NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WHGUOFBWWVTRGI-ZGQVBVAJSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -2.15 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.146 |
| Compound Name | (1R,2S,6R,8S,9S,10R)-1,15-dihydroxy-9,16-dimethoxy-3-methyl-7,11-dioxa-3-azapentacyclo[8.8.0.02,6.06,8.013,18]octadeca-13,15,17-trien-12-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 363.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.132 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 363.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9489384307692315 |
| Inchi | InChI=1S/C18H21NO7/c1-19-5-4-17-13(26-17)12(24-3)14-18(22,16(17)19)9-7-11(23-2)10(20)6-8(9)15(21)25-14/h6-7,12-14,16,20,22H,4-5H2,1-3H3/t12-,13-,14+,16+,17-,18-/m0/s1 |
| Smiles | CN1CC[C@@]23[C@@H]1[C@]4([C@@H]([C@H]([C@@H]2O3)OC)OC(=O)C5=CC(=C(C=C54)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Subcapitata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pittosporum Eugenioides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteroxygonum Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients