alpha-Cadinyl delta9-Tetrahydrocannabinolate
PubChem CID: 24862481
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| Compound Synonyms | CHEMBL506891, alpha-Cadinyl delta9-Tetrahydrocannabinolate |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Is Pains | False |
| Molecular Formula | C37H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKGZIQAVALNWSZ-UQAREJJDSA-N |
| Fcsp3 | 0.7027027027027027 |
| Rotatable Bond Count | 8.0 |
| Compound Name | alpha-Cadinyl delta9-Tetrahydrocannabinolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.402 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 562.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 562.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.20986968292683 |
| Inchi | InChI=1S/C37H54O4/c1-9-10-11-12-25-21-31-33(28-20-24(5)13-15-29(28)36(6,7)40-31)34(38)32(25)35(39)41-37(8)18-17-26(22(2)3)27-19-23(4)14-16-30(27)37/h19-22,26-30,38H,9-18H2,1-8H3/t26-,27-,28+,29+,30+,37-/m0/s1 |
| Smiles | CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)O[C@]4(CC[C@H]([C@H]5[C@H]4CCC(=C5)C)C(C)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients