Vwjsnopypvuarg-bpnnxiafsa-
PubChem CID: 14355560
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| Compound Synonyms | VWJSNOPYPVUARG-BPNNXIAFSA-, InChI=1/C30H46O5/c1-17-10-13-30(25(33)35-7)15-14-27(4)19(24(30)29(17,6)34)8-9-22-26(3)12-11-20(31)18(2)23(26)21(32)16-28(22,27)5/h8,17,20-24,31-32,34H,2,9-16H2,1,3-7H3/t17-,20+,21-,22-,23-,24-,26-,27-,28-,29-,30+/m1/s1 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 972.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1R,2R,4aS,6aR,6aS,6bR,8R,8aR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VWJSNOPYPVUARG-BPNNXIAFSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.745 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.916 |
| Compound Name | Vwjsnopypvuarg-bpnnxiafsa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.094296600000002 |
| Inchi | InChI=1S/C30H46O5/c1-17-10-13-30(25(33)35-7)15-14-27(4)19(24(30)29(17,6)34)8-9-22-26(3)12-11-20(31)18(2)23(26)21(32)16-28(22,27)5/h8,17,20-24,31-32,34H,2,9-16H2,1,3-7H3/t17-,20+,21-,22-,23-,24-,26-,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5=C)O)C)O)C)[C@@H]2[C@]1(C)O)C)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rumex Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients