Camaldulin
PubChem CID: 10767151
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| Compound Synonyms | CAMALDULIN, CHEMBL485988, 208997-68-6 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 984.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl] formate |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C31H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHMPNUDNVZLPNC-JBWBDZCFSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -6.813 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.149 |
| Compound Name | Camaldulin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 482.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.5832710000000025 |
| Inchi | InChI=1S/C31H46O4/c1-19-8-14-30-17-16-29(7)28(6)13-9-21-26(3,4)23(34-18-32)11-12-27(21,5)22(28)10-15-31(29,35-25(30)33)24(30)20(19)2/h10,15,18-24H,8-9,11-14,16-17H2,1-7H3/t19-,20+,21+,22-,23+,24-,27+,28-,29+,30+,31+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5C=C[C@@]4([C@@H]2[C@H]1C)OC3=O)(CC[C@@H](C6(C)C)OC=O)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Source_db:cmaup_ingredients