[(2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,9,16-triacetyloxy-2,8-dibenzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate
PubChem CID: 5316353
Connections displayed (default: 10).
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| Topological Polar Surface Area | 187.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,9,16-triacetyloxy-2,8-dibenzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C47H50O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNUBVHREDKBYCX-PCWOBKTNSA-N |
| Fcsp3 | 0.4468085106382978 |
| Logs | -4.033 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.753 |
| Compound Name | [(2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,9,16-triacetyloxy-2,8-dibenzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 838.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 838.32 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 838.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.511059255737707 |
| Inchi | InChI=1S/C47H50O14/c1-26-33(56-27(2)48)24-46(44(5,6)54)36(26)37(59-42(52)31-19-13-9-14-20-31)39(57-28(3)49)45(7)34(58-41(51)30-17-11-8-12-18-30)23-35-47(25-55-35,61-29(4)50)38(45)40(46)60-43(53)32-21-15-10-16-22-32/h8-22,33-35,37-40,54H,23-25H2,1-7H3/t33-,34-,35+,37+,38?,39-,40-,45+,46-,47-/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]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C)OC(=O)C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients