[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,4S,5R,6S,9S,10R,13R)-6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID: 102303560
Connections displayed (default: 10).
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| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,4S,5R,6S,9S,10R,13R)-6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C31H48O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGCUCGLQSJKAIF-JHCBPQDYSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -3.783 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.869 |
| Compound Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,4S,5R,6S,9S,10R,13R)-6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 612.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8383206000000007 |
| Inchi | InChI=1S/C31H48O12/c1-15-10-30-9-6-18-28(2,19(30)5-4-16(15)11-30)8-7-20(33)29(18,3)27(38)43-25-23(36)22(35)21(34)17(42-25)12-40-26-24(37)31(39,13-32)14-41-26/h16-26,32-37,39H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20+,21-,22+,23-,24+,25+,26-,28-,29-,30-,31-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cussonia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients