(24R)-24-methylcycloart-25-en-3beta-ol
PubChem CID: 5460418
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| Compound Synonyms | (24R)-24-methylcycloart-25-en-3beta-ol, (24R)-24-methyl-9beta,19-cyclolanost-25-en-3beta-ol, (3beta,9beta,24R)-24-methyl-9,19-cyclolanost-25-en-3-ol, (24R)-24-Methylcycloarta-8,25-dien-3-beta-ol, (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol, CHEBI:15576, LMST01100010, (24R)-24-Methylcycloart-25-en-3-beta-ol, (24R)-24-Methylcycloarta-25-en-3-beta-ol, Q27098113 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 10.4 |
| Molecular Formula | C31H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXHACUTUTOCSJE-CUIMAKJMSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -1.159 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.523 |
| Compound Name | (24R)-24-methylcycloart-25-en-3beta-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.800987200000002 |
| Inchi | InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Drynaria Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients