(1S,4S,5S,6R,9R,10R,13R)-10-hydroxy-5,9,14-trimethyl-6-(3-methylbutanoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
PubChem CID: 162870257
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,5S,6R,9R,10R,13R)-10-hydroxy-5,9,14-trimethyl-6-(3-methylbutanoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C25H38O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AYDZRQYYCPUVMQ-SCDURKMASA-N |
| Fcsp3 | 0.84 |
| Logs | -4.251 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.056 |
| Compound Name | (1S,4S,5S,6R,9R,10R,13R)-10-hydroxy-5,9,14-trimethyl-6-(3-methylbutanoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 418.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.700758800000001 |
| Inchi | InChI=1S/C25H38O5/c1-15(2)12-20(26)30-19-8-9-22(4)18(23(19,5)21(27)28)7-10-24-13-16(3)17(14-24)6-11-25(22,24)29/h13,15,17-19,29H,6-12,14H2,1-5H3,(H,27,28)/t17-,18+,19-,22-,23+,24-,25-/m1/s1 |
| Smiles | CC1=C[C@@]23CC[C@H]4[C@]([C@@]2(CC[C@@H]1C3)O)(CC[C@H]([C@@]4(C)C(=O)O)OC(=O)CC(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients