[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-phenyl-3-(propanoylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID: 5316403
Connections displayed (default: 10).
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| Topological Polar Surface Area | 215.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-phenyl-3-(propanoylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C41H49NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOIZSANARCWOGD-IHSDODFBSA-N |
| Fcsp3 | 0.5365853658536586 |
| Logs | -3.85 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.298 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-phenyl-3-(propanoylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 763.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 763.32 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 763.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.469843945454548 |
| Inchi | InChI=1S/C41H49NO13/c1-7-28(45)42-30(23-14-10-8-11-15-23)32(47)37(50)53-25-19-41(51)35(54-36(49)24-16-12-9-13-17-24)33-39(6,34(48)31(46)29(21(25)2)38(41,4)5)26(44)18-27-40(33,20-52-27)55-22(3)43/h8-17,25-27,30-33,35,44,46-47,51H,7,18-20H2,1-6H3,(H,42,45)/t25-,26-,27+,30?,31+,32+,33-,35-,39+,40-,41+/m0/s1 |
| Smiles | CCC(=O)NC(C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients