[(1R,2R,3R,5S,8R,9R,10R,13S)-10,13-diacetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(methylamino)-3-phenylpropanoate
PubChem CID: 12137891
Connections displayed (default: 10).
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| Topological Polar Surface Area | 131.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,3R,5S,8R,9R,10R,13S)-10,13-diacetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(methylamino)-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C34H47NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STPQXXGEIVPTJI-VVZHZQEFSA-N |
| Fcsp3 | 0.6176470588235294 |
| Logs | -3.903 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.979 |
| Compound Name | [(1R,2R,3R,5S,8R,9R,10R,13S)-10,13-diacetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(methylamino)-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 597.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 597.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 597.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.55794921395349 |
| Inchi | InChI=1S/C34H47NO8/c1-18-25(43-27(38)17-24(35-8)22-12-10-9-11-13-22)14-15-34(7)28(18)30(39)23-16-26(41-20(3)36)19(2)29(33(23,5)6)31(32(34)40)42-21(4)37/h9-13,23-26,28,30-32,35,39-40H,1,14-17H2,2-8H3/t23-,24+,25-,26-,28-,30+,31+,32-,34+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)OC(=O)C[C@H](C4=CC=CC=C4)NC)C)O)OC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients