[(2R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 5316830
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C28H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BACKFCRAHXFXCH-VSDXNGRFSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.993 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.097 |
| Compound Name | [(2R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2942316000000025 |
| Inchi | InChI=1S/C28H40O10/c1-12-19(33)11-21(36-15(4)30)28(9)22(12)24(34)18-10-20(35-14(3)29)13(2)23(27(18,7)8)25(37-16(5)31)26(28)38-17(6)32/h18-22,24-26,33-34H,1,10-11H2,2-9H3/t18?,19-,20-,21-,22-,24+,25+,26-,28+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Source_db:cmaup_ingredients