[(1S,2R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-1,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
PubChem CID: 162829431
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-1,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C33H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVQCBWBSTRPNEB-CBYPBQMXSA-N |
| Fcsp3 | 0.5757575757575758 |
| Logs | -4.089 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.364 |
| Compound Name | [(1S,2R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-1,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 598.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.711727613953491 |
| Inchi | InChI=1S/C33H42O10/c1-17-23(37)14-15-32(8)26(17)28(43-30(38)22-12-10-9-11-13-22)33(39)16-24(40-19(3)34)18(2)25(31(33,6)7)27(41-20(4)35)29(32)42-21(5)36/h9-13,23-24,26-29,37,39H,1,14-16H2,2-8H3/t23-,24-,26-,27+,28+,29-,32+,33+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C4=CC=CC=C4)O)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients