[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate
PubChem CID: 162906869
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C29H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSFNFRASRALBBG-YBPZRRTGSA-N |
| Fcsp3 | 0.6206896551724138 |
| Logs | -4.731 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.583 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4775505052631597 |
| Inchi | InChI=1S/C29H34O9/c1-14-17(31)12-28-20(14)21(38-26(28,3)4)23(33)27(5)18(32)11-19-29(13-35-19,37-15(2)30)22(27)24(28)36-25(34)16-9-7-6-8-10-16/h6-10,17-19,21-22,24,31-32H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29-/m0/s1 |
| Smiles | CC1=C2[C@@H]3C(=O)[C@@]4([C@H](C[C@@H]5[C@]([C@H]4[C@@H]([C@@]2(C[C@@H]1O)C(O3)(C)C)OC(=O)C6=CC=CC=C6)(CO5)OC(=O)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients