Betulin Diacetate
PubChem CID: 236415
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| Compound Synonyms | Betulin diacetate, 1721-69-3, betulin 3,28-diacetate, Betulindiacetate, betulinol diacetate, 3,28-Di-O-acetylbetulin, betulinol biacetate, UNII-U2YW502S1Q, U2YW502S1Q, Lup-20(29)-ene-3,28-diol, diacetate, (3beta)-, (+)-betulin diacetate, 3,28-diacetoxy-betulin, EINECS 217-015-5, NSC-38876, BETULIN DIACETATE [MI], NSC38876, NSC 38876, [(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]chrysen-3a-yl]methyl acetate, 20(29)-Lupene-3beta, 28beta-diacetate, LUP-20(29)-ENE-3,28-DIOL, 3,28-DIACETATE, (3.BETA.)-, 43124-92-1, ((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)chrysen-3a-yl)methyl acetate, [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate, Betulin diacetic acid, Dihydrobetulin diacetate, Betulin3,28-diacetate, CHEMBL359080, MEGxp0_001895, SCHEMBL6112851, ACon1_000228, MIROITGPMGDCGI-MQXQNARFSA-N, DTXSID701244307, HY-N9437, BDBM50483932, MFCD00017378, AKOS040744748, FB65621, Lup-20(29)-ene-3.beta., diacetate, NCGC00180761-01, AS-82564, NCI60_003697, CS-0169355, G12065, Lup-20(29)-ene-3, diacetate, (3.beta.)-, Betulin 3,28-diacetate, analytical reference material, Q27290607, Lup-20(29)-ene-3,28-diol, 3,28-diacetate, (3beta)-, lup-20(29)-ene-3,28-diol, 3,28-diacetate, (3 beta)-, Lup-20(29)-ene-3,28-diol, 3,28-diacetate, (3I(2))-, [(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]chrysen-3a-yl]methylacetate, 217-015-5, Acetic acid (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-eicosahydro-cyclopenta[a]chrysen-3a-ylmethyl ester |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 998.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | Q72547, n.a. |
| Iupac Name | [(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]chrysen-3a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 9.4 |
| Molecular Formula | C34H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIROITGPMGDCGI-MQXQNARFSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -6.343 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.657 |
| Compound Name | Betulin Diacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 526.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.651072400000002 |
| Inchi | InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/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)COC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coussarea Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all