[(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,11,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate
PubChem CID: 5321670
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | CBTLXSBFAWEYRW-IKNIGBTRSA-N |
| Fcsp3 | 0.6363636363636364 |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 45.0 |
| Compound Name | [(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,11,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.268 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 630.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,11,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.6803260666666695 |
| Inchi | InChI=1S/C33H42O12/c1-16-21(37)14-32(30(5,6)40)24(16)25(38)27(44-29(39)20-11-9-8-10-12-20)31(7)22(42-17(2)34)13-23-33(15-41-23,45-19(4)36)26(31)28(32)43-18(3)35/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@](C3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5)O |
| Xlogp | 0.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C33H42O12 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients