(17S)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4(13),5(10),6,11,20,22-octaen-14-one
PubChem CID: 46887867
Connections displayed (default: 10).
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| Compound Synonyms | 121748-26-3, CHEMBL1095556, DTXSID501315029, BDBM50317858 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 904.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (17S)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4(13),5(10),6,11,20,22-octaen-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C25H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCZFLOUWXXGBPC-LBPRGKRZSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.421 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.742 |
| Compound Name | (17S)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4(13),5(10),6,11,20,22-octaen-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.291252800000001 |
| Inchi | InChI=1S/C25H22O7/c1-24(2)6-5-10-16(31-24)9-14(27)19-20(29)11-7-12-17-18(22(11)30-21(10)19)13(26)8-15(28)23(17)32-25(12,3)4/h5-6,8-9,12,26-28H,7H2,1-4H3/t12-/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C[C@H]5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Sarrachoides (Plant) Rel Props:Source_db:cmaup_ingredients