(4S,4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a,14,14a-hexadecahydropicene
PubChem CID: 49797798
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| Compound Synonyms | CHEMBL1171157 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4S,4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a,14,14a-hexadecahydropicene |
| Prediction Hob | 1.0 |
| Xlogp | 10.1 |
| Molecular Formula | C29H48 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIGOXANJBVQEHO-KBCRJLLNSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -7.378 |
| Rotatable Bond Count | 0.0 |
| Logd | 6.447 |
| Compound Name | (4S,4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a,14,14a-hexadecahydropicene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.376 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 396.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.687758600000002 |
| Inchi | InChI=1S/C29H48/c1-19-12-15-26(4)17-18-28(6)23(25(26)21(19)3)10-11-24-27(5)14-8-9-20(2)22(27)13-16-29(24,28)7/h10,19-22,24-25H,8-9,11-18H2,1-7H3/t19-,20+,21+,22+,24-,25+,26-,27+,28-,29-/m1/s1 |
| Smiles | C[C@H]1CCC[C@]2([C@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Haloxylon Persicum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Haloxylon Recurvum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Haloxylon Salicornicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all