8-methoxy-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: 145989595
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| Compound Synonyms | CHEMBL4291576 |
|---|---|
| Topological Polar Surface Area | 54.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 8-methoxy-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 | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C29H35NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DERPCVZXDSRVSV-WSZKRTDOSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -5.143 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.064 |
| Compound Name | 8-methoxy-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 | 445.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 445.262 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 445.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.585053751515151 |
| Inchi | InChI=1S/C29H35NO3/c1-15(2)29-11-10-28(6,21(29)14-29)22-24-19(13-20(32-7)25(22)31)18-12-16(3)26-17(23(18)30-24)8-9-27(4,5)33-26/h8-9,12-13,15,21,30-31H,10-11,14H2,1-7H3/t21-,28+,29-/m0/s1 |
| Smiles | CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C(C(=C(C=C24)OC)O)[C@@]5(CC[C@@]6([C@H]5C6)C(C)C)C |
| 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