(3R)-3,5-dimethyl-3-(4-methylpent-3-enyl)-10-[(1R,2S,5S)-2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]-11H-pyrano[3,2-a]carbazol-9-ol
PubChem CID: 145980292
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| Compound Synonyms | CHEMBL4278975 |
|---|---|
| Topological Polar Surface Area | 45.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 921.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R)-3,5-dimethyl-3-(4-methylpent-3-enyl)-10-[(1R,2S,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 | 9.7 |
| Molecular Formula | C33H41NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JKXVOFYAPXYWBK-HKETVKKZSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -7.244 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.798 |
| Compound Name | (3R)-3,5-dimethyl-3-(4-methylpent-3-enyl)-10-[(1R,2S,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 | 483.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 483.314 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 483.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.918637422222222 |
| Inchi | InChI=1S/C33H41NO2/c1-19(2)9-8-13-31(6)14-12-23-28-24(17-21(5)30(23)36-31)22-10-11-25(35)27(29(22)34-28)32(7)15-16-33(20(3)4)18-26(32)33/h9-12,14,17,20,26,34-35H,8,13,15-16,18H2,1-7H3/t26-,31+,32-,33-/m0/s1 |
| Smiles | CC1=CC2=C(C3=C1O[C@](C=C3)(C)CCC=C(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