[(1R,2S,3R,5R,8R,9R,10R,13S,15S)-9,10,13-triacetyloxy-2-hydroxy-15-(hydroxymethyl)-8,12,15-trimethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate
PubChem CID: 162843698
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,3R,5R,8R,9R,10R,13S,15S)-9,10,13-triacetyloxy-2-hydroxy-15-(hydroxymethyl)-8,12,15-trimethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C37H51NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHWBNTVVWYKRRR-IDHXPYKQSA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -4.012 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.74 |
| Compound Name | [(1R,2S,3R,5R,8R,9R,10R,13S,15S)-9,10,13-triacetyloxy-2-hydroxy-15-(hydroxymethyl)-8,12,15-trimethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 669.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 669.351 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 669.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.682584000000001 |
| Inchi | InChI=1S/C37H51NO10/c1-20-28(48-30(43)18-27(38(8)9)25-13-11-10-12-14-25)15-16-36(6)31(20)33(44)26-17-29(45-22(3)40)21(2)32(37(26,7)19-39)34(46-23(4)41)35(36)47-24(5)42/h10-14,26-29,31,33-35,39,44H,1,15-19H2,2-9H3/t26-,27-,28+,29-,31-,33-,34+,35-,36+,37-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@H](C(=C)[C@H]3[C@H]([C@@H]([C@]2(C)CO)C[C@@H]1OC(=O)C)O)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 Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients