[(2R,3R,5S,8R,9R,10R,13S)-9,10-diacetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 5316361
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3R,5S,8R,9R,10R,13S)-9,10-diacetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C26H38O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JTBBGPIYDSKLLQ-IDZPVUNLSA-N |
| Fcsp3 | 0.7307692307692307 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(2R,3R,5S,8R,9R,10R,13S)-9,10-diacetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.257 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 478.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3184084000000014 |
| Inchi | InChI=1S/C26H38O8/c1-12-18(30)9-10-26(8)20(12)22(31)17-11-19(32-14(3)27)13(2)21(25(17,6)7)23(33-15(4)28)24(26)34-16(5)29/h17-20,22-24,30-31H,1,9-11H2,2-8H3/t17?,18-,19-,20-,22+,23+,24-,26+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)O)O)C)OC(=O)C)OC(=O)C |
| 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 Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients