(3I(2),4I+/-,16I+/-,22I+/-)-Olean-12-ene-3,16,22,23,28-pentol
PubChem CID: 10051276
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| Compound Synonyms | SCHEMBL1046309, DTXSID501234855, (3I(2),4I+/-,16I+/-,22I+/-)-Olean-12-ene-3,16,22,23,28-pentol |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,4R,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C30H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPCSEMLFKVZFJN-CUCCWGAISA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.261 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.462 |
| Compound Name | (3I(2),4I+/-,16I+/-,22I+/-)-Olean-12-ene-3,16,22,23,28-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.982395000000002 |
| Inchi | InChI=1S/C30H50O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,19-24,31-35H,8-17H2,1-6H3/t19-,20+,21+,22-,23-,24+,26-,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(C[C@@H]5O)(C)C)CO)O)C)C)(C)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients