[(1R,2S,4S,5S,9R,10S,13R)-2-acetyloxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl hexadecanoate
PubChem CID: 101526599
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 911.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,4S,5S,9R,10S,13R)-2-acetyloxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.4 |
| Molecular Formula | C38H64O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARZVCSLAOOTNER-QCBCFOTHSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -7.467 |
| Rotatable Bond Count | 19.0 |
| Logd | 5.59 |
| Compound Name | [(1R,2S,4S,5S,9R,10S,13R)-2-acetyloxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.48 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.48 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 584.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.056041200000003 |
| Inchi | InChI=1S/C38H64O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-35(40)41-28-36(4)23-19-24-37(5)32-22-21-31-27-38(32,26-29(31)2)34(25-33(36)37)42-30(3)39/h31-34H,2,6-28H2,1,3-5H3/t31-,32+,33-,34+,36-,37+,38+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)OC(=O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Claviculata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Echinops Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isoplexis Chalcantha (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sideritis Lotsyi (Plant) Rel Props:Source_db:cmaup_ingredients