Methyl 15-hydroxydehydroabietate
PubChem CID: 11573479
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| Compound Synonyms | Methyl 15-hydroxydehydroabietate, X835J9I24T, UNII-X835J9I24T, 29461-23-2, Podocarpa-8,11,13-trien-15-oic acid, 13-(1-hydroxy-1-methylethyl)-, methyl ester, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-, methyl ester, (1R-(1alpha,4abeta,10aalpha))-, 8-HYDROXY-12-OXO-7,8-DIHYDROABIETIC ACID, 1-PHENANTHRENECARBOXYLIC ACID, 1,2,3,4,4A,9,10,10A-OCTAHYDRO-7-(1-HYDROXY-1-METHYLETHYL)-1,4A-DIMETHYL-, METHYL ESTER, (1R-(1.ALPHA.,4A.BETA.,10A.ALPHA.))-, 15-Hydroxydehydroabietic acid, methyl ester, DTXSID501302781, Q27896440, methyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C21H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IGUDTNVZIOWVIV-DUXKGJEZSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.628 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.008 |
| Compound Name | Methyl 15-hydroxydehydroabietate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 330.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.206901599999999 |
| Inchi | InChI=1S/C21H30O3/c1-19(2,23)15-8-9-16-14(13-15)7-10-17-20(16,3)11-6-12-21(17,4)18(22)24-5/h8-9,13,17,23H,6-7,10-12H2,1-5H3/t17-,20-,21-/m1/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Sumatrensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lepechinia Caulescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Maprounea Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Peritassa Campestris (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pseudotsuga Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sarcococca Coriacea (Plant) Rel Props:Source_db:cmaup_ingredients