(1R,2R,5R,6S,7S,10S,14R,15R,16S,21R)-6,7,16-trihydroxy-1,2,5,8,8,15,20,20-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-18,23-dione
PubChem CID: 162978216
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,5R,6S,7S,10S,14R,15R,16S,21R)-6,7,16-trihydroxy-1,2,5,8,8,15,20,20-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-18,23-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVUUAYBFJWOFDU-RSFWHGLKSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.329 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.174 |
| Compound Name | (1R,2R,5R,6S,7S,10S,14R,15R,16S,21R)-6,7,16-trihydroxy-1,2,5,8,8,15,20,20-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-18,23-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.060890400000002 |
| Inchi | InChI=1S/C30H46O6/c1-25(2)15-17-16-9-10-18-29(7)19(26(3,4)36-22(33)14-20(29)31)13-21(32)30(18,8)28(16,6)12-11-27(17,5)24(35)23(25)34/h9,17-20,23-24,31,34-35H,10-15H2,1-8H3/t17-,18+,19-,20-,23+,24+,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(C(=O)C[C@@H]5[C@@]4([C@H](CC(=O)OC5(C)C)O)C)C)[C@@H]1CC([C@@H]([C@H]2O)O)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angylocalyx Pynaertii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clitoria Ternatea (Plant) Rel Props:Source_db:cmaup_ingredients