[(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] (3S)-3-(dimethylamino)-3-phenylpropanoate
PubChem CID: 163079082
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| 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] (3S)-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C39H53NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBZYQIZHDWRHKZ-IDWVBSPVSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -3.969 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.406 |
| 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] (3S)-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 711.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 711.362 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 711.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.057772223529413 |
| Inchi | InChI=1S/C39H53NO11/c1-21-29(51-31(45)19-28(40(10)11)27-15-13-12-14-16-27)17-18-38(9)33(21)35(49-25(5)43)39(37(7,8)46)20-30(47-23(3)41)22(2)32(39)34(48-24(4)42)36(38)50-26(6)44/h12-16,28-30,33-36,46H,1,17-20H2,2-11H3/t28-,29-,30-,33-,34+,35-,36-,38+,39-/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@@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients