[(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
PubChem CID: 162835497
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C39H51NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPRVQNPPCYLJJE-KMXSKCLISA-N |
| Fcsp3 | 0.5897435897435898 |
| Logs | -4.476 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.349 |
| Compound Name | [(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 725.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 725.341 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 725.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.618343015384616 |
| Inchi | InChI=1S/C39H51NO12/c1-19-26-17-27-35(50-23(5)43)34(49-22(4)42)20(2)30(38(27,7)8)32(45)36(51-24(6)44)39(26,9)29(48-21(3)41)18-28(19)52-37(47)33(46)31(40(10)11)25-15-13-12-14-16-25/h12-16,26-29,31,33-36,46H,1,17-18H2,2-11H3/t26-,27-,28+,29+,31+,33-,34-,35-,36+,39+/m1/s1 |
| Smiles | CC1=C2C(=O)[C@@H]([C@]3([C@H](C[C@@H](C2(C)C)[C@H]([C@@H]1OC(=O)C)OC(=O)C)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)N(C)C)O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients