(1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol
PubChem CID: 162928076
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C26H41NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJYPILHMXGYWKP-JHKNHVMRSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -4.658 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.776 |
| Compound Name | (1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 399.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.314 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 399.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1337378000000005 |
| Inchi | InChI=1S/C26H41NO2/c1-15-3-8-24-25(29)20-7-6-18-19-5-4-16-11-17(28)9-10-26(16,2)23(19)12-21(18)22(20)14-27(24)13-15/h4,15,17-25,28-29H,3,5-14H2,1-2H3/t15-,17-,18+,19+,20-,21-,22-,23+,24-,25-,26-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@H]([C@H]3CC[C@@H]4[C@H]5CC=C6C[C@H](CC[C@@]6([C@@H]5C[C@@H]4[C@H]3CN2C1)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Quaesita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leptactina Senegambica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients