[(1R,5R,6S,8R,9R,11R,14R,15R,18S,19S,22S,24R)-11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.01,19.04,18.05,15.06,8.09,14]pentacos-3-en-24-yl] acetate
PubChem CID: 44559541
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| Compound Synonyms | CHEMBL498877 |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,5R,6S,8R,9R,11R,14R,15R,18S,19S,22S,24R)-11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.01,19.04,18.05,15.06,8.09,14]pentacos-3-en-24-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C32H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLMMCVKSRGCZAX-IXHJRKEVSA-N |
| Fcsp3 | 0.90625 |
| Logs | -6.128 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.143 |
| Compound Name | [(1R,5R,6S,8R,9R,11R,14R,15R,18S,19S,22S,24R)-11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.01,19.04,18.05,15.06,8.09,14]pentacos-3-en-24-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 512.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.843332200000003 |
| Inchi | InChI=1S/C32H48O5/c1-17(33)35-26-32-14-10-18-29(6,20(32)15-27(2,3)22(16-32)36-26)12-9-19-30(7)13-11-21(34)28(4,5)24(30)23-25(37-23)31(18,19)8/h10,19-26,34H,9,11-16H2,1-8H3/t19-,20+,21-,22+,23-,24+,25-,26+,29-,30-,31+,32-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@]23CC=C4[C@]([C@@H]2CC([C@H](C3)O1)(C)C)(CC[C@H]5[C@]4([C@H]6[C@H](O6)[C@@H]7[C@@]5(CC[C@H](C7(C)C)O)C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vepris Punctata (Plant) Rel Props:Source_db:cmaup_ingredients