[(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,11,16-tetraacetyloxy-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] (E)-2-methylbut-2-enoate
PubChem CID: 5321758
Connections displayed (default: 10).
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,11,16-tetraacetyloxy-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C33H46O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZIKPCCWYGZOKS-DOJKXVLVSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.3 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.484 |
| Compound Name | [(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,11,16-tetraacetyloxy-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 650.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6494516000000026 |
| Inchi | InChI=1S/C33H46O13/c1-11-15(2)29(39)45-25-24-16(3)21(38)13-32(24,30(8,9)40)28(44-19(6)36)26-31(10,27(25)43-18(5)35)22(42-17(4)34)12-23-33(26,14-41-23)46-20(7)37/h11,21-23,25-28,38,40H,12-14H2,1-10H3/b15-11+/t21-,22-,23+,25+,26?,27-,28-,31+,32-,33-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@H]3[C@](C2[C@@H]([C@]4(C1=C([C@H](C4)O)C)C(C)(C)O)OC(=O)C)(CO3)OC(=O)C)OC(=O)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients