(1S,2S,6S,10R,11S,14S,15R,18R,19R,20S)-10,20-dihydroxy-19-(hydroxymethyl)-8,8,14,15,19-pentamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
PubChem CID: 162885014
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,6S,10R,11S,14S,15R,18R,19R,20S)-10,20-dihydroxy-19-(hydroxymethyl)-8,8,14,15,19-pentamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJJWYTGTVPZFKL-SAZRHGHJSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.119 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.829 |
| Compound Name | (1S,2S,6S,10R,11S,14S,15R,18R,19R,20S)-10,20-dihydroxy-19-(hydroxymethyl)-8,8,14,15,19-pentamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid |
| 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 | -6.106990400000003 |
| Inchi | InChI=1S/C30H46O6/c1-24(2)14-19-18-6-7-20-26(4,25(18,3)10-12-29(19,23(33)34)22(32)15-24)9-8-21-27(5,16-31)30(35)13-11-28(20,21)17-36-30/h6,19-22,31-32,35H,7-17H2,1-5H3,(H,33,34)/t19-,20-,21-,22+,25+,26+,27-,28-,29-,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@]([C@@]4(CC[C@@]3([C@H]1CC=C5[C@]2(CC[C@@]6([C@H]5CC(C[C@H]6O)(C)C)C(=O)O)C)CO4)O)(C)CO |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dacryodes Normandii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mulguraea Tridens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Riccia Fluitans (Plant) Rel Props:Source_db:cmaup_ingredients