(2alpha,3beta)-2,3-Bis(acetyloxy)-olean-12-en-28-oic acid
PubChem CID: 14010966
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| Compound Synonyms | 6089-92-5, CHEMBL508614, DTXSID501233588, (2alpha,3beta)- 2,3-Bis(acetyloxy)-olean- 12-en-28-oic acid, BDBM50346699, (2I+/-,3I(2))-2,3-Bis(acetyloxy)olean-12-en-28-oic acid, (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-diacetoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P00489, O42275, P81908, n.a. |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-diacetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C34H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZDICYRSPZNHNV-LULZRBEKSA-N |
| Fcsp3 | 0.8529411764705882 |
| Logs | -4.9 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.798 |
| Compound Name | (2alpha,3beta)-2,3-Bis(acetyloxy)-olean-12-en-28-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 556.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.7878608000000025 |
| Inchi | InChI=1S/C34H52O6/c1-20(35)39-24-19-31(7)25(30(5,6)27(24)40-21(2)36)12-13-33(9)26(31)11-10-22-23-18-29(3,4)14-16-34(23,28(37)38)17-15-32(22,33)8/h10,23-27H,11-19H2,1-9H3,(H,37,38)/t23-,24+,25-,26+,27-,31-,32+,33+,34-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@]2([C@@H](CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)C([C@H]1OC(=O)C)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Polyandra (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Banophora Polyandra (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Dodonaea Polyandra (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Euptelea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Megacarpaea Polyandra (Plant) Rel Props:Reference: