[(2S,3R,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl] (1S,4R,5S,9S,10S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID: 163009101
Connections displayed (default: 10).
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 977.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl] (1S,4R,5S,9S,10S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C29H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXGXZXTTXDMPMK-SNAUVUDQSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -5.242 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.927 |
| Compound Name | [(2S,3R,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl] (1S,4R,5S,9S,10S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.642811400000001 |
| Inchi | InChI=1S/C29H42O8/c1-16-13-29-12-9-21-27(4,22(29)8-7-19(16)14-29)10-6-11-28(21,5)26(33)37-25-23(32)24(36-18(3)31)20(15-34-25)35-17(2)30/h19-25,32H,1,6-15H2,2-5H3/t19-,20-,21-,22-,23-,24+,25+,27-,28+,29-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)O)OC(=O)[C@]2(CCC[C@@]3([C@H]2CC[C@]45[C@@H]3CC[C@H](C4)C(=C)C5)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leucojum Vernum (Plant) Rel Props:Source_db:cmaup_ingredients