[(2S,4R,5R,5aR,8S,9aR,10S,10aS)-2,4,5,10-tetraacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 5321649
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,4R,5R,5aR,8S,9aR,10S,10aS)-2,4,5,10-tetraacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C37H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDIBLKYUDAOOJV-WPKLUTFESA-N |
| Fcsp3 | 0.5405405405405406 |
| Logs | -4.4 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.477 |
| Compound Name | [(2S,4R,5R,5aR,8S,9aR,10S,10aS)-2,4,5,10-tetraacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 666.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.274836800000002 |
| Inchi | InChI=1S/C37H46O11/c1-20-27(48-29(42)16-15-26-13-11-10-12-14-26)17-18-36(9)31(20)33(46-24(5)40)37(35(7,8)43)19-28(44-22(3)38)21(2)30(37)32(45-23(4)39)34(36)47-25(6)41/h10-16,27-28,31-34,43H,1,17-19H2,2-9H3/b16-15+/t27-,28-,31-,32+,33-,34-,36+,37-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients