[(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID: 5316347
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C33H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPPPFZJNKLMYBW-XHMZMNHPSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.484 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.036 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 630.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.181026066666668 |
| Inchi | InChI=1S/C33H42O12/c1-16-21(42-17(2)34)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,22(37)13-23-32(26,15-41-23)45-19(4)36)27(38)25(43-18(3)35)24(16)30(33,5)6/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26-,27+,28-,31+,32-,33+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients