3,3,5-trimethyl-10-[(1R,2R,5S)-2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]-11H-pyrano[3,2-a]carbazol-9-ol
PubChem CID: 145990499
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| Compound Synonyms | CHEMBL4288167 |
|---|---|
| Topological Polar Surface Area | 45.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3,3,5-trimethyl-10-[(1R,2R,5S)-2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]-11H-pyrano[3,2-a]carbazol-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.8 |
| Molecular Formula | C28H33NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BENRMCVWICIKQJ-TXQOIQMMSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.568 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.223 |
| Compound Name | 3,3,5-trimethyl-10-[(1R,2R,5S)-2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]-11H-pyrano[3,2-a]carbazol-9-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 415.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 415.251 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 415.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.502599980645163 |
| Inchi | InChI=1S/C28H33NO2/c1-15(2)28-12-11-27(6,21(28)14-28)22-20(30)8-7-17-19-13-16(3)25-18(23(19)29-24(17)22)9-10-26(4,5)31-25/h7-10,13,15,21,29-30H,11-12,14H2,1-6H3/t21-,27+,28-/m0/s1 |
| Smiles | CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=CC(=C4[C@@]5(CC[C@@]6([C@H]5C6)C(C)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients