(17S)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-enyl)-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one
PubChem CID: 163084071
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (17S)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-enyl)-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C30H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYONWSIQFYQFOS-KRWDZBQOSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -1.782 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.401 |
| Compound Name | (17S)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-enyl)-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.747490600000002 |
| Inchi | InChI=1S/C30H30O7/c1-13(2)7-8-15-25-14(9-10-29(3,4)36-25)23(33)22-24(34)16-11-17-20-21(27(16)35-26(15)22)18(31)12-19(32)28(20)37-30(17,5)6/h7,9-10,12,17,31-33H,8,11H2,1-6H3/t17-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C[C@H]5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C=CC(O2)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysosplenium Grayanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Jolkinii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ixora Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Solanum Sarrachoides (Plant) Rel Props:Source_db:cmaup_ingredients