[3-[(1R,4S)-4-[(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-[(1S)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecan-3-yl]-1-methoxypentyl]phenyl] acetate
PubChem CID: 163041816
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| Topological Polar Surface Area | 147.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [3-[(1R,4S)-4-[(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-[(1S)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecan-3-yl]-1-methoxypentyl]phenyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C34H50O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRVILYQKRGJBSA-NWCXFNLFSA-N |
| Fcsp3 | 0.7352941176470589 |
| Logs | -5.088 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.501 |
| Compound Name | [3-[(1R,4S)-4-[(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-[(1S)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecan-3-yl]-1-methoxypentyl]phenyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.335 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 634.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.963997266666669 |
| Inchi | InChI=1S/C34H50O11/c1-19(12-13-26(40-8)24-10-9-11-25(14-24)41-23(5)36)31-21(3)28-17-34(44-31)32(6,7)16-20(2)33(39,45-34)18-30(38)42-27(22(4)35)15-29(37)43-28/h9-11,14,19-22,26-28,31,35,39H,12-13,15-18H2,1-8H3/t19-,20+,21-,22-,26+,27+,28-,31+,33-,34-/m0/s1 |
| Smiles | C[C@@H]1CC([C@@]23C[C@@H]([C@@H]([C@H](O2)[C@@H](C)CC[C@H](C4=CC(=CC=C4)OC(=O)C)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)[C@H](C)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Source_db:cmaup_ingredients