Methyl acetyl betulinate
PubChem CID: 6451984
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| Compound Synonyms | Methyl acetyl betulinate, 4356-30-3, Methyl acetylbetulate, Methyl (3-O-acetyl)betulinate, Lup-20(29)-en-28-oic acid, 3-(acetyloxy)-, methyl ester, (3beta)-, methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate, Methyl 3-(acetyloxy)lup-20(29)-en-28-oate (3beta)-, CHEMBL508907, SCHEMBL3784133, DTXSID40963044, AKOS040753025, Methyl 3-(acetyloxy)lup-20(29)-en-28-oate |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 9.1 |
| Molecular Formula | C33H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBSVHROTXUJUHS-ODLWIBRJSA-N |
| Fcsp3 | 0.8787878787878788 |
| Logs | -6.572 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.664 |
| Compound Name | Methyl acetyl betulinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 512.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.428505000000003 |
| Inchi | InChI=1S/C33H52O4/c1-20(2)22-12-17-33(28(35)36-9)19-18-31(7)23(27(22)33)10-11-25-30(6)15-14-26(37-21(3)34)29(4,5)24(30)13-16-32(25,31)8/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,30-,31+,32+,33-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyclamen Neapolitanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all