Hopane-29-acetate
PubChem CID: 441680
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| Compound Synonyms | Hopane-29-acetate, 58193-25-2, dryocrassyl acetate, hopane-30-yl acetate, (22R)-hopan-30-yl acetate, CHEBI:5760, 2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propyl acetate, DTXSID00331609, 2-((3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta(a)chrysen-3-yl)propyl acetate, Dryocrassyl acetic acid, Hopane-29-acetic acid, Hopane-30-yl acetic acid, C08627, SCHEMBL15994766, DTXCID00282703, LMPR04000003, Q27106880 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 10.8 |
| Molecular Formula | C32H54O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSIMBUYUBYRBSU-ALPBESCQSA-N |
| Fcsp3 | 0.96875 |
| Logs | -6.971 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.816 |
| Compound Name | Hopane-29-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 470.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.311448400000003 |
| Inchi | InChI=1S/C32H54O2/c1-21(20-34-22(2)33)23-12-17-29(5)24(23)13-18-31(7)26(29)10-11-27-30(6)16-9-15-28(3,4)25(30)14-19-32(27,31)8/h21,23-27H,9-20H2,1-8H3/t21?,23-,24+,25+,26-,27-,29+,30+,31-,32-/m1/s1 |
| Smiles | CC(COC(=O)C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Drynaria Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients