(1R,2R,3S,5S,10S,13R,19R,23S)-9,9,16,20,20-pentamethyl-23-propan-2-yl-21,22,25-trioxaoctacyclo[11.8.3.12,5.01,23.02,19.03,13.03,17.05,10]pentacos-16-ene-15,24-dione
PubChem CID: 155524488
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| Compound Synonyms | CHEMBL4455653 |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,3S,5S,10S,13R,19R,23S)-9,9,16,20,20-pentamethyl-23-propan-2-yl-21,22,25-trioxaoctacyclo[11.8.3.12,5.01,23.02,19.03,13.03,17.05,10]pentacos-16-ene-15,24-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C30H40O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QVDZIGUTWPPHPE-BXDRWAPJSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.12 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.389 |
| Compound Name | (1R,2R,3S,5S,10S,13R,19R,23S)-9,9,16,20,20-pentamethyl-23-propan-2-yl-21,22,25-trioxaoctacyclo[11.8.3.12,5.01,23.02,19.03,13.03,17.05,10]pentacos-16-ene-15,24-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.097599000000002 |
| Inchi | InChI=1S/C30H40O5/c1-16(2)28-22(32)25-12-9-20-23(4,5)10-8-11-26(20)15-27(25)18(17(3)19(31)14-25)13-21-24(6,7)33-30(28,35-28)29(21,27)34-26/h16,20-21H,8-15H2,1-7H3/t20-,21+,25-,26-,27-,28-,29+,30-/m0/s1 |
| Smiles | CC1=C2C[C@H]3[C@]45[C@@]26C[C@@]7(O4)CCCC([C@@H]7CC[C@]6(CC1=O)C(=O)[C@]8([C@@]5(O8)OC3(C)C)C(C)C)(C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Hydrangea (Plant) Rel Props:Source_db:cmaup_ingredients