[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,16-diacetyloxy-2,9-dibenzoyloxy-11-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
PubChem CID: 15834627
Connections displayed (default: 10).
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,16-diacetyloxy-2,9-dibenzoyloxy-11-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C45H48O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBRGTGXXUAXRGP-CYHWDLPISA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.131 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.827 |
| Compound Name | [(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,16-diacetyloxy-2,9-dibenzoyloxy-11-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 796.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 796.309 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 796.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.028324372413794 |
| Inchi | InChI=1S/C45H48O13/c1-25-31(54-26(2)46)23-44(42(4,5)52)34(25)35(55-39(49)28-16-10-7-11-17-28)37(56-40(50)29-18-12-8-13-19-29)43(6)32(48)22-33-45(24-53-33,58-27(3)47)36(43)38(44)57-41(51)30-20-14-9-15-21-30/h7-21,31-33,35-38,48,52H,22-24H2,1-6H3/t31-,32-,33+,35+,36-,37-,38-,43+,44-,45-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C6=CC=CC=C6)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