(1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a-dihydroxy-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione
PubChem CID: 162672203
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| Compound Synonyms | CHEMBL4790912 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a-dihydroxy-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IKANZLKEKNCEGB-DTLFXVNBSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.833 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.748 |
| Compound Name | (1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a-dihydroxy-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.279996600000002 |
| Inchi | InChI=1S/C30H46O5/c1-25(2)11-12-30(34)18(15-25)17-13-19(35-8)24-27(5,28(17,6)16-23(30)33)10-9-20-26(3,4)21(31)14-22(32)29(20,24)7/h13,18-20,22,24,32,34H,9-12,14-16H2,1-8H3/t18-,19+,20-,22+,24-,27+,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1[C@@H](C=C4[C@]2(CC(=O)[C@@]5([C@H]4CC(CC5)(C)C)O)C)OC)([C@@H](CC(=O)C3(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients