[(3R,5S,8R,9R,10R,13S)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 5318365
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3R,5S,8R,9R,10R,13S)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C26H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MKUADAFIGXOLFX-KQACMTORSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -4.016 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.071 |
| Compound Name | [(3R,5S,8R,9R,10R,13S)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 462.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.950014600000002 |
| Inchi | InChI=1S/C26H38O7/c1-13-19-11-18-12-21(31-15(3)27)14(2)22(25(18,6)7)23(32-16(4)28)24(33-17(5)29)26(19,8)10-9-20(13)30/h18-21,23-24,30H,1,9-12H2,2-8H3/t18?,19-,20+,21+,23-,24+,26-/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)O)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients