(1R,4S,9S,11R,12R,16R,18S,20R,21R)-21-hydroxy-5,5,15,15,20-pentamethyl-24-propan-2-yl-14,19,25-trioxaoctacyclo[11.9.2.19,12.01,11.04,9.011,18.012,16.018,20]pentacos-13(24)-en-23-one
PubChem CID: 155519883
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4447618 |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4S,9S,11R,12R,16R,18S,20R,21R)-21-hydroxy-5,5,15,15,20-pentamethyl-24-propan-2-yl-14,19,25-trioxaoctacyclo[11.9.2.19,12.01,11.04,9.011,18.012,16.018,20]pentacos-13(24)-en-23-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C30H42O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XEOVNRPERAJDAH-TVFNXENMSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.565 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.083 |
| Compound Name | (1R,4S,9S,11R,12R,16R,18S,20R,21R)-21-hydroxy-5,5,15,15,20-pentamethyl-24-propan-2-yl-14,19,25-trioxaoctacyclo[11.9.2.19,12.01,11.04,9.011,18.012,16.018,20]pentacos-13(24)-en-23-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.047098200000002 |
| Inchi | InChI=1S/C30H42O5/c1-16(2)20-21(32)26-12-9-17-23(3,4)10-8-11-27(17)15-28(26)29(25(7,34-29)19(31)14-26)13-18-24(5,6)33-22(20)30(18,28)35-27/h16-19,31H,8-15H2,1-7H3/t17-,18+,19+,25+,26-,27-,28+,29+,30-/m0/s1 |
| Smiles | CC(C)C1=C2[C@@]34[C@H](C[C@]56[C@]37C[C@@]8(O4)CCCC([C@@H]8CC[C@@]7(C1=O)C[C@H]([C@]5(O6)C)O)(C)C)C(O2)(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